https://www.chemspider.com
- Charge
- Double-bond stereo
(2E)-2-Butenedioate
C(=C/C(=O)[O-])\C(=O)[O-]
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
VZCYOOQTPOCHFL-OWOJBTEDSA-L
CSID:4573886, http://www.chemspider.com/Chemical-Structure.4573886.html (accessed 04:58, Feb 19, 2025)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.05 Log Kow (Exper. database match) = -0.48 Exper. Ref: Sangster (1994) Log Kow (Exper. database match) = 0.46 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.25 (Adapted Stein & Brown method) Melting Pt (deg C): 84.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-012 (Modified Grain method) MP (exp database): 287 dec deg C BP (exp database): 522 deg C VP (exp database): 1.54E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.0601 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.042e+005 log Kow used: 0.46 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.41e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 7000 mg/L (25 deg C) Exper. Ref: US EPA (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2661e+005 mg/L Wat Sol (Exper. database match) = 441000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 7000.00 Exper. Ref: US EPA (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-012 atm-m3/mole Group Method: 8.48E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.382E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (exp database) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8377 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4514 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7415 Biowin6 (MITI Non-Linear Model): 0.8177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0626 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.01 Pa (0.0601 mm Hg) Log Koa (Koawin est ): 10.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E-007 Octanol/air (Koa) model: 0.0128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.35E-005 Mackay model : 2.99E-005 Octanol/air (Koa) model: 0.506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9490 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 8.8800 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.346 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.205 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.314 Log Koc: 0.800 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (expkow database) Volatilization from Water: Henry LC: 8.48E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.438E+009 hours (3.099E+008 days) Half-Life from Model Lake : 8.115E+010 hours (3.381E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0702 29.3 1000 Water 33.4 208 1000 Soil 66.4 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 388 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight