Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,3S,3aR,8bS)-8-(2-Chloroethoxy)-3a-(4-chlorophenyl)-3-phenyl-1,2,3,3a-tetrahydro-8bH-benzo[b]cyclopenta[d]furan-1,8b-diol
Clc1ccc(cc1)[C@]45Oc2c(c(OCCCl)ccc2)[C@]5(O)[C@H](O)C[C@H]4c3ccccc3
InChI=1S/C25H22Cl2O4/c26-13-14-30-20-7-4-8-21-23(20)24(29)22(28)15-19(16-5-2-1-3-6-16)25(24,31-21)17-9-11-18(27)12-10-17/h1-12,19,22,28-29H,13-15H2/t19-,22+,24+,25-/m0/s1
SWGWJFIUENXAGI-MCWSDJLFSA-N
CSID:9434651, http://www.chemspider.com/Chemical-Structure.9434651.html (accessed 08:32, Jul 9, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.55 (Adapted Stein & Brown method) Melting Pt (deg C): 246.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 3.03E-013 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): 0.02579 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0070175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.823E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -11.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4734 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3753 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2655 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7974 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): 4.04E-011 Pa (3.03E-013 mm Hg) Log Koa (Koawin est ): 17.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+004 Octanol/air (Koa) model: 6.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.1341 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.925E+004 Log Koc: 4.284 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 = 3.551 (BCF = 3560) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.378E+010 hours (1.824E+009 days) Half-Life from Model Lake : 4.776E+011 hours (1.99E+010 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.0066 1.12 1000 Water 2.66 4.32e+003 1000 Soil 59.3 8.64e+003 1000 Sediment 38.1 3.89e+004 0 Persistence Time: 7.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight