- 6 of 6 defined stereocentres
3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylene-6-oxodecahydro-1-naphthalenyl]ethyl}-3-cyclohexen-1-yl]propanoic acid
CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)(C)CCC(=O)O)C(=C)C
InChI=1S/C30H46O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-25H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,29-,30+/m0/s1
ZBUMNLRXRGVNIJ-OLUUQECQSA-N
CSID:552735, http://www.chemspider.com/Chemical-Structure.552735.html (accessed 12:29, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 10.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.17 (Adapted Stein & Brown method) Melting Pt (deg C): 226.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-011 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 7.246e-006 log Kow used: 10.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.857E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.16 (KowWin est) Log Kaw used: -5.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0588 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9001 (months ) Biowin4 (Primary Survey Model) : 3.0947 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2406 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5551 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): 6.64E-007 Pa (4.98E-009 mm Hg) Log Koa (Koawin est ): 15.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52 Octanol/air (Koa) model: 2.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.2925 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.349 Min Reaction With Nitrate Radicals May Be Important! 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 : 5.387E+005 Log Koc: 5.731 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: 10.16 (estimated) Volatilization from Water: Henry LC: 4.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.114E+004 hours (1297 days) Half-Life from Model Lake : 3.398E+005 hours (1.416E+004 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 0.00395 0.395 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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