Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl [4-(2-methyl-2-propanyl)cyclohexylidene]acetate
O=C(O[C@H]2[C@H](C(c1ccccc1)(C)C)CC[C@@H](C)C2)/C=C3/CCC(C(C)(C)C)CC3
InChI=1S/C28H42O2/c1-20-12-17-24(28(5,6)23-10-8-7-9-11-23)25(18-20)30-26(29)19-21-13-15-22(16-14-21)27(2,3)4/h7-11,19-20,22,24-25H,12-18H2,1-6H3/b21-19-/t20-,22?,24-,25-/m1/s1
WXLQDRWLIOJNBD-PRXSAJGUSA-N
CSID:9157677, http://www.chemspider.com/Chemical-Structure.9157677.html (accessed 00:11, Jul 6, 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) = 10.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.92 (Adapted Stein & Brown method) Melting Pt (deg C): 173.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-008 (Modified Grain method) Subcooled liquid VP: 4.94E-007 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): 2.772e-006 log Kow used: 10.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4993e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-004 atm-m3/mole Group Method: 1.47E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.787E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.51 (KowWin est) Log Kaw used: -1.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4865 Biowin2 (Non-Linear Model) : 0.4037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0297 (months ) Biowin4 (Primary Survey Model) : 3.1822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2070 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1527 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): 6.59E-005 Pa (4.94E-007 mm Hg) Log Koa (Koawin est ): 12.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 0.585 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9286 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 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): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+006 Log Koc: 6.795 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.556E-003 L/mol-sec Kb Half-Life at pH 8: 14.119 years Kb Half-Life at pH 7: 141.186 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.51 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 82.78 hours (3.449 days) Half-Life from Model Lake : 1073 hours (44.71 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 0.0185 1.99 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.76e+003 hr
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