- 5 of 5 defined stereocentres
3-[(1S,4aR,5S,6R,8aR)-5-(2-Hydroxy-5-methoxy-3-methylbenzyl)-2-isopropylidene-5,6,8a-trimethyldecahydro-1-naphthalenyl]propanoic acid
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)OC)C)O)CCC(=C(C)C)[C@H]2CCC(=O)O)C
InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23-,24+,27+,28+/m1/s1
OZFVNSYPXRUABC-CDFQXQCSSA-N
CSID:10476761, http://www.chemspider.com/Chemical-Structure.10476761.html (accessed 13:05, Mar 29, 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) = 9.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.75 (Adapted Stein & Brown method) Melting Pt (deg C): 233.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 0.0001692 log Kow used: 9.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.372E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.33 (KowWin est) Log Kaw used: -9.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5987 Biowin2 (Non-Linear Model) : 0.1457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0099 (months ) Biowin4 (Primary Survey Model) : 3.2675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1909 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8584 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 18.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 1.1E+006 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 = 226.7239 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.479E+006 Log Koc: 6.170 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: 9.33 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+008 hours (4.387E+006 days) Half-Life from Model Lake : 1.149E+009 hours (4.786E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00191 0.191 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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