Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (4aR,5R,6S,8aS)-6-(benzyloxy)-5-[(benzyloxy)methyl]-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
O=C(OC)/C1=C(/CC[C@@H]3[C@@]1(CC[C@H](OCc2ccccc2)[C@@]3(C)COCc4ccccc4)C)C
InChI=1S/C30H38O4/c1-22-15-16-25-29(2,27(22)28(31)32-4)18-17-26(34-20-24-13-9-6-10-14-24)30(25,3)21-33-19-23-11-7-5-8-12-23/h5-14,25-26H,15-21H2,1-4H3/t25-,26+,29+,30+/m1/s1
PRDDZYFXMKMAAC-UUHGVMMKSA-N
CSID:8799300, http://www.chemspider.com/Chemical-Structure.8799300.html (accessed 09:46, Apr 26, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.56 (Adapted Stein & Brown method) Melting Pt (deg C): 221.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-011 (Modified Grain method) Subcooled liquid VP: 9.28E-009 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): 0.0007802 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.774E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -7.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1049 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9195 (months ) Biowin4 (Primary Survey Model) : 3.0926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0566 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4011 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): 1.24E-006 Pa (9.28E-009 mm Hg) Log Koa (Koawin est ): 14.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42 Octanol/air (Koa) model: 138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1826 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.363 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.132E+005 Log Koc: 5.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.452 (BCF = 2.832e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 7.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.592E+006 hours (6.634E+004 days) Half-Life from Model Lake : 1.737E+007 hours (7.237E+005 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0139 1.57 1000 Water 1.46 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.77e+003 hr
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