Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7E)-6,10-Dimethyl-3,5,7,9-undecatetraen-2-ylidene]-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyldodecahydro-2H-cyclopenta[a]naphthalen-2-one
CC(=C/C=C/C(=C/C=C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)CO)O)C)C)/C)/C)C
InChI=1S/C30H44O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)27-23(32)18-25-28(5)17-15-26(33)30(7,19-31)24(28)14-16-29(25,27)6/h8-13,24-26,31,33H,14-19H2,1-7H3/b11-8+,13-9+,21-12+,27-22+/t24-,25+,26-,28+,29+,30-/m1/s1
MDQDLERKDZJSCM-BYBVMEJRSA-N
CSID:9858596, http://www.chemspider.com/Chemical-Structure.9858596.html (accessed 10:01, 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.41 (Adapted Stein & Brown method) Melting Pt (deg C): 238.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.0003955 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.193E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -6.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3045 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8599 (months ) Biowin4 (Primary Survey Model) : 2.9710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2337 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7468 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 14.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 100 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 = 442.7989 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.392 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.923750 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.534 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 : 3.339E+004 Log Koc: 4.524 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 = 3.878 (BCF = 7546) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 2.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.356E+005 hours (1.815E+004 days) Half-Life from Model Lake : 4.752E+006 hours (1.98E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00423 0.421 1000 Water 1.43 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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