Try beta.chemspider
- Double-bond stereo
- 9 of 10 defined stereocentres
(1aR,3aR,3bS,5aR,6R,8aS,8bS,10R,10aR)-10-Methoxy-3a,5a-dimethyl-6-[(2R,3E)-4-phenyl-3-buten-2-yl]hexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalene
C[C@H](/C=C/c1ccccc1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]56[C@@]4(CC[C@@H]5C6)C)OC)C
InChI=1S/C30H42O/c1-20(10-11-21-8-6-5-7-9-21)24-12-13-25-23-18-27(31-4)30-19-22(30)14-17-29(30,3)26(23)15-16-28(24,25)2/h5-11,20,22-27H,12-19H2,1-4H3/b11-10+/t20-,22?,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
UMDOHLRMHRYSHA-YAINTTGUSA-N
CSID:10146700, http://www.chemspider.com/Chemical-Structure.10146700.html (accessed 09:26, Apr 25, 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) = 8.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.80 (Adapted Stein & Brown method) Melting Pt (deg C): 185.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-009 (Modified Grain method) Subcooled liquid VP: 3.96E-007 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): 5.861e-005 log Kow used: 8.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.895E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.90 (KowWin est) Log Kaw used: -2.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2228 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6509 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0922 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0374 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): 5.28E-005 Pa (3.96E-007 mm Hg) Log Koa (Koawin est ): 10.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0568 Octanol/air (Koa) model: 0.0195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.82 Octanol/air (Koa) model: 0.61 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6265 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.2265 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.288 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.197 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.002E+007 Log Koc: 7.302 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 = 2.205 (BCF = 160.3) log Kow used: 8.90 (estimated) Volatilization from Water: Henry LC: 0.000244 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.998 hours Half-Life from Model Lake : 247.9 hours (10.33 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00652 1.57 1000 Water 0.742 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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