Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid
O=C(O)CC[C@]42[C@H](\C(=C)CO)CC[C@H]3[C@@]1(CC[C@@H]([C@@]1(C)CC[C@@]23C4)[C@H](C)CC\C=C(\C=O)C)C
InChI=1S/C30H46O4/c1-20(17-31)7-6-8-21(2)23-11-13-28(5)25-10-9-24(22(3)18-32)29(14-12-26(33)34)19-30(25,29)16-15-27(23,28)4/h7,17,21,23-25,32H,3,6,8-16,18-19H2,1-2,4-5H3,(H,33,34)/b20-7+/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
IOFXIXOKOAYADV-ICQJXUMVSA-N
CSID:8823421, http://www.chemspider.com/Chemical-Structure.8823421.html (accessed 07:03, Apr 26, 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) = 8.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.98 (Adapted Stein & Brown method) Melting Pt (deg C): 240.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 2.83E-012 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): 0.001096 log Kow used: 8.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.572E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.09 (KowWin est) Log Kaw used: -10.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3038 Biowin2 (Non-Linear Model) : 0.1643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8574 (months ) Biowin4 (Primary Survey Model) : 3.2665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7280 Biowin6 (MITI Non-Linear Model): 0.2486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3552 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): 3.77E-010 Pa (2.83E-012 mm Hg) Log Koa (Koawin est ): 18.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+003 Octanol/air (Koa) model: 1.04E+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 = 119.7598 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.383000 E-17 cm3/molecule-sec Half-Life = 0.481 Days (at 7E11 mol/cm3) Half-Life = 11.542 Hrs 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 : 4.628E+004 Log Koc: 4.665 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: 8.09 (estimated) Volatilization from Water: Henry LC: 7.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.782E+009 hours (7.423E+007 days) Half-Life from Model Lake : 1.944E+010 hours (8.098E+008 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 0.0161 1.81 1000 Water 1.38 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.8e+003 hr
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