Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(3aS,5aR,6R)-3a-Hydroxy-5a-methyl-6-[(2R,3E)-6-methyl-3-hepten-2-yl]-3a,4,5,5a,6,7,8,8a-octahydro-2H-indeno[5,4-b]furan-2-one
C[C@H](/C=C/CC(C)C)[C@H]1CCC2[C@@]1(CC[C@]3(C2=CC(=O)O3)O)C
InChI=1S/C20H30O3/c1-13(2)6-5-7-14(3)15-8-9-16-17-12-18(21)23-20(17,22)11-10-19(15,16)4/h5,7,12-16,22H,6,8-11H2,1-4H3/b7-5+/t14-,15-,16?,19-,20+/m1/s1
AQPJSQVQFSPDJH-LHFKXQJUSA-N
CSID:9407439, http://www.chemspider.com/Chemical-Structure.9407439.html (accessed 03:10, Jul 4, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.23 (Adapted Stein & Brown method) Melting Pt (deg C): 153.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 4.38E-008 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): 0.3121 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.873E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -5.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4023 Biowin2 (Non-Linear Model) : 0.2931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2114 (months ) Biowin4 (Primary Survey Model) : 3.3104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3158 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9062 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): 5.84E-006 Pa (4.38E-008 mm Hg) Log Koa (Koawin est ): 11.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.514 Octanol/air (Koa) model: 0.129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3215 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.9215 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3287 Log Koc: 3.517 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 = 3.805 (BCF = 6381) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 3.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.157E+004 hours (1315 days) Half-Life from Model Lake : 3.445E+005 hours (1.436E+004 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.0137 1.08 1000 Water 3.55 1.44e+003 1000 Soil 40.4 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 3.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight