Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1R,3S,5Z)-5-{(2E)-2-[(1S,3aS,7aR)-1-(4-Hydroxy-4-methylpentyl)-3a,7a-dimethyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@]1(CC[C@@H]2CCCC(C)(C)O)C
InChI=1S/C26H42O3/c1-18-19(16-22(27)17-23(18)28)10-11-20-9-7-14-25(4)21(12-15-26(20,25)5)8-6-13-24(2,3)29/h10-11,21-23,27-29H,1,6-9,12-17H2,2-5H3/b19-10-,20-11+/t21-,22+,23-,25+,26-/m0/s1
CWCCPPGYDPQNEF-XMPYMTSYSA-N
CSID:4943194, http://www.chemspider.com/Chemical-Structure.4943194.html (accessed 04:24, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.68 (Adapted Stein & Brown method) Melting Pt (deg C): 212.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-013 (Modified Grain method) Subcooled liquid VP: 1.98E-011 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): 0.002315 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.600E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -5.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3215 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9930 (months ) Biowin4 (Primary Survey Model) : 3.0654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3895 Biowin6 (MITI Non-Linear Model): 0.0413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1572 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): 2.64E-009 Pa (1.98E-011 mm Hg) Log Koa (Koawin est ): 12.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 0.367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.9500 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.670 Min 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 : 5.523E+004 Log Koc: 4.742 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 = 4.606 (BCF = 4.035e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 2.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5088 hours (212 days) Half-Life from Model Lake : 5.567E+004 hours (2320 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00414 0.406 1000 Water 1.52 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.61e+003 hr
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