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- Charge
- 1 of 1 defined stereocentres
(3S)-3-(2-Furyl)-6-methylheptanoate
CC(C)CC[C@@H](CC(=O)[O-])c1ccco1
InChI=1S/C12H18O3/c1-9(2)5-6-10(8-12(13)14)11-4-3-7-15-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1
JEKLOINPWUACIU-JTQLQIEISA-M
CSID:1397557, http://www.chemspider.com/Chemical-Structure.1397557.html (accessed 21:27, Apr 29, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.16 (Adapted Stein & Brown method) Melting Pt (deg C): 92.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000217 (Modified Grain method) Subcooled liquid VP: 0.000968 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 39.61 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.54 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 : 2.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.516E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -5.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7748 Biowin2 (Non-Linear Model) : 0.7761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0242 (weeks ) Biowin4 (Primary Survey Model) : 3.8614 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3810 Biowin6 (MITI Non-Linear Model): 0.3636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4082 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.129 Pa (0.000968 mm Hg) Log Koa (Koawin est ): 8.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-005 Octanol/air (Koa) model: 0.000226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000839 Mackay model : 0.00186 Octanol/air (Koa) model: 0.0178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.9484 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 439.9 Log Koc: 2.643 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: 3.96 (estimated) Volatilization from Water: Henry LC: 2.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3510 hours (146.2 days) Half-Life from Model Lake : 3.841E+004 hours (1600 days) Removal In Wastewater Treatment: Total removal: 28.28 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.224 2.42 1000 Water 23.5 360 1000 Soil 73.6 720 1000 Sediment 2.74 3.24e+003 0 Persistence Time: 484 hr
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