Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
6-{(2E,4E,6Z)-6-[(3aS,5aR,7S,9aR,9bS)-7-Hydroxy-3a,6,6,9a-tetramethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]-2,4-heptadien-2-yl}-3-methyl-2H-pyran-2-one
C\C1=C\C=C(/OC1=O)\C(\C)=C\C=CC(/C)=C4\C(=O)C[C@@H]3[C@]4(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]23C
InChI=1S/C30H40O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-25,32H,13-17H2,1-7H3/b10-8+,18-9+,26-19+/t23-,24-,25-,29-,30-/m0/s1
NRZRHEDVBJZDIG-IFVWNDEESA-N
CSID:9815998, http://www.chemspider.com/Chemical-Structure.9815998.html (accessed 13:02, May 28, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.47 (Adapted Stein & Brown method) Melting Pt (deg C): 252.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-015 (Modified Grain method) Subcooled liquid VP: 4.21E-013 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): 0.02041 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.194E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -8.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3143 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8137 (months ) Biowin4 (Primary Survey Model) : 3.0532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3251 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6602 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): 5.61E-011 Pa (4.21E-013 mm Hg) Log Koa (Koawin est ): 14.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+004 Octanol/air (Koa) model: 46.1 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 = 441.2320 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.454 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.667500 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.357 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 : 9.093E+004 Log Koc: 4.959 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 = 4.061 (BCF = 1.151e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.406E+006 hours (2.669E+005 days) Half-Life from Model Lake : 6.989E+007 hours (2.912E+006 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.00544 0.467 1000 Water 2.52 1.44e+003 1000 Soil 35.1 2.88e+003 1000 Sediment 62.4 1.3e+004 0 Persistence Time: 4.02e+003 hr
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