Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2Z,6R)-2-Methyl-6-[(4aR,6bR,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylene-3-oxo-2,3,4,4a,5,6b,7,8,9,10,10a,11b-dodecahydro-1H-benzo[a]fluoren-9-yl]-2-heptenoic acid
O=C3C(C)(C)[C@@H]4C/C=C1\C(=C/[C@H]2C(=C)\[C@@H]([C@H](C)CC/C=C(\C(=O)O)C)CC[C@@]12C)[C@@]4(C)CC3
InChI=1S/C30H42O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10-11,17-18,21,23,25H,3,8-9,12-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25+,29+,30-/m1/s1
YIZFTMPJTQVPGK-KNVDJFKXSA-N
CSID:9341950, http://www.chemspider.com/Chemical-Structure.9341950.html (accessed 07:51, May 21, 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) = 8.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.72 (Adapted Stein & Brown method) Melting Pt (deg C): 228.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 0.0004416 log Kow used: 8.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028731 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 : 9.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (KowWin est) Log Kaw used: -6.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0607 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9090 (months ) Biowin4 (Primary Survey Model) : 3.1006 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0907 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8124 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): 5.08E-007 Pa (3.81E-009 mm Hg) Log Koa (Koawin est ): 14.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91 Octanol/air (Koa) model: 80.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 374.7563 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.550 Min Ozone Reaction: OVERALL Ozone Rate Constant = 42.816250 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.542 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 : 6.009E+005 Log Koc: 5.779 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 = 1.000 (BCF = 10) log Kow used: 8.10 (estimated) Volatilization from Water: Henry LC: 9.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.319E+005 hours (5498 days) Half-Life from Model Lake : 1.44E+006 hours (5.998E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00334 0.332 1000 Water 1.4 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.69e+003 hr
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