- 7 of 7 defined stereocentres
(1S,2S,6R,7R,8R,10S,13S)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-8-yl benzoate
CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)c5ccccc5)CC2=O
InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25-,26-,27-/m0/s1
CFPMRJFTBKYCRR-FOOPCEIZSA-N
CSID:9168774, http://www.chemspider.com/Chemical-Structure.9168774.html (accessed 22:05, Mar 28, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.10 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-013 (Modified Grain method) Subcooled liquid VP: 9.17E-011 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): 0.06813 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.683E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -9.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2775 Biowin2 (Non-Linear Model) : 0.0333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7121 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9625 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6290 Biowin6 (MITI Non-Linear Model): 0.2210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9016 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): 1.22E-008 Pa (9.17E-011 mm Hg) Log Koa (Koawin est ): 15.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 245 Octanol/air (Koa) model: 1.11E+003 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 = 39.7091 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.232 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 : 2.238E+004 Log Koc: 4.350 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.167 (BCF = 1469) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 3.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.024E+008 hours (1.26E+007 days) Half-Life from Model Lake : 3.298E+009 hours (1.374E+008 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.0174 6.47 1000 Water 1.61 4.32e+003 1000 Soil 56 8.64e+003 1000 Sediment 42.4 3.89e+004 0 Persistence Time: 1e+004 hr
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