Try beta.chemspider
- 5 of 6 defined stereocentres
(2S)-2-[(3R,3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid
CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)C(=O)O
InChI=1S/C32H48O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h13,15,20,23-25H,3,5,10-12,14,16-19H2,1-2,4,6-9H3,(H,34,35)/t23?,24-,25+,30-,31+,32-/m0/s1
BTOTUPNTIAMSIV-CCQCPENESA-N
CSID:20567518, http://www.chemspider.com/Chemical-Structure.20567518.html (accessed 21:34, 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) = 10.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.75 (Adapted Stein & Brown method) Melting Pt (deg C): 228.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-011 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 1.764e-006 log Kow used: 10.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7734e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.596E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.57 (KowWin est) Log Kaw used: -5.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2061 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9699 (months ) Biowin4 (Primary Survey Model) : 3.2853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2022 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4350 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): 4.79E-007 Pa (3.59E-009 mm Hg) Log Koa (Koawin est ): 15.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.3341 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.142 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.622501 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 45.061 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.855E+006 Log Koc: 6.456 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.57 (estimated) Volatilization from Water: Henry LC: 2.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6157 hours (256.6 days) Half-Life from Model Lake : 6.736E+004 hours (2807 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 0.00356 0.355 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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