Try beta.chemspider
- 2 of 2 defined stereocentres
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl (1S,2S)-2-phenyl-1,2,3,4-tetrahydro-1-naphthalenecarboxylate
O=C(Oc1c(cc(OC)cc1C(C)(C)C)C(C)(C)C)[C@@H]4c2c(cccc2)CC[C@@H]4c3ccccc3
InChI=1S/C32H38O3/c1-31(2,3)26-19-23(34-7)20-27(32(4,5)6)29(26)35-30(33)28-24-16-12-11-15-22(24)17-18-25(28)21-13-9-8-10-14-21/h8-16,19-20,25,28H,17-18H2,1-7H3/t25-,28-/m1/s1
YKHZZVKZLOACRP-LEAFIULHSA-N
CSID:8918334, http://www.chemspider.com/Chemical-Structure.8918334.html (accessed 14:35, 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) = 10.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.95 (Adapted Stein & Brown method) Melting Pt (deg C): 227.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-011 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 2.252e-006 log Kow used: 10.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2565e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.782E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.18 (KowWin est) Log Kaw used: -5.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7538 Biowin2 (Non-Linear Model) : 0.9392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6144 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0239 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2756 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): 5.64E-007 Pa (4.23E-009 mm Hg) Log Koa (Koawin est ): 15.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32 Octanol/air (Koa) model: 635 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.1918 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.792E+007 Log Koc: 7.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.001E-001 L/mol-sec Kb Half-Life at pH 8: 80.146 days Kb Half-Life at pH 7: 2.194 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.18 (estimated) Volatilization from Water: Henry LC: 1.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8885 hours (370.2 days) Half-Life from Model Lake : 9.711E+004 hours (4046 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0102 2.7 1000 Water 0.729 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.11e+004 hr
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