Try beta.chemspider
- Double-bond stereo
(2E)-2-Heptenoic acid
CCCC/C=C/C(=O)O
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
YURNCBVQZBJDAJ-AATRIKPKSA-N
CSID:4445836, http://www.chemspider.com/Chemical-Structure.4445836.html (accessed 13:03, Apr 25, 2024)
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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.56 (Adapted Stein & Brown method) Melting Pt (deg C): 36.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0937 (Mean VP of Antoine & Grain methods) MP (exp database): -19 deg C BP (exp database): 226.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2389 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1445.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-006 atm-m3/mole Group Method: 3.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.614E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8676 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5789 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3175 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6730 Biowin6 (MITI Non-Linear Model): 0.7900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5565 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): 11.7 Pa (0.088 mm Hg) Log Koa (Koawin est ): 6.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E-007 Octanol/air (Koa) model: 1.21E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.24E-006 Mackay model : 2.05E-005 Octanol/air (Koa) model: 9.68E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1380 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.7980 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.89 Log Koc: 1.143 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: 2.33 (estimated) Volatilization from Water: Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1709 hours (71.23 days) Half-Life from Model Lake : 1.874E+004 hours (781 days) Removal In Wastewater Treatment: Total removal: 2.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 8.72 1000 Water 29 208 1000 Soil 69.7 416 1000 Sediment 0.136 1.87e+003 0 Persistence Time: 285 hr
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