Try beta.chemspider
- 4 of 4 defined stereocentres
4-Hydroxy-3-{[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}benzoic acid
CC1=CC[C@H]2[C@@](CCC[C@@]2([C@H]1CC3=C(C=CC(=C3)C(=O)O)O)C)(C)CCC=C(C)C
InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
IIMZFSAVKIVVHG-DAANFHMWSA-N
CSID:8355290, http://www.chemspider.com/Chemical-Structure.8355290.html (accessed 21:31, Apr 27, 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) = 9.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.01 (Adapted Stein & Brown method) Melting Pt (deg C): 224.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-012 (Modified Grain method) Subcooled liquid VP: 6.84E-010 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): 5.45e-005 log Kow used: 9.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5705e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.917E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.68 (KowWin est) Log Kaw used: -7.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5315 Biowin2 (Non-Linear Model) : 0.0863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9370 (months ) Biowin4 (Primary Survey Model) : 2.9274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2530 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7882 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): 9.12E-008 Pa (6.84E-010 mm Hg) Log Koa (Koawin est ): 17.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.9 Octanol/air (Koa) model: 5.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.8805 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.243E+006 Log Koc: 6.351 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 = 0.500 (BCF = 3.162) log Kow used: 9.68 (estimated) Volatilization from Water: Henry LC: 5.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+006 hours (8.703E+004 days) Half-Life from Model Lake : 2.279E+007 hours (9.494E+005 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 0.00257 0.255 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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