Try beta.chemspider
- 6 of 6 defined stereocentres
(3aS,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-Hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene
C[C@]1([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=C5[C@](CC4)(CCC5)C)CC3)C)(CC2)C)(CCC1)C)C
InChI=1S/C27H44/c1-23(2)13-8-15-25(4)21(23)12-16-27(6)22(25)11-10-20-19-9-7-14-24(19,3)17-18-26(20,27)5/h21-22H,7-18H2,1-6H3/t21-,22+,24-,25-,26+,27+/m0/s1
DQYRCOLJIFTLJT-DGMHDFATSA-N
CSID:10197959, http://www.chemspider.com/Chemical-Structure.10197959.html (accessed 18:55, May 16, 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) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.08 (Adapted Stein & Brown method) Melting Pt (deg C): 158.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 2.7E-005 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): 1.075e-005 log Kow used: 9.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.234E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: 1.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3476 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3239 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5487 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2176 Biowin6 (MITI Non-Linear Model): 0.0315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6738 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.9402 BioHC Half-Life (days) : 871.3527 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0036 Pa (2.7E-005 mm Hg) Log Koa (Koawin est ): 7.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000833 Octanol/air (Koa) model: 1.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0292 Mackay model : 0.0625 Octanol/air (Koa) model: 0.00113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2210 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.027E+007 Log Koc: 7.307 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 = 1.389 (BCF = 24.48) log Kow used: 9.50 (estimated) Volatilization from Water: Henry LC: 1.34 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.96 hours Half-Life from Model Lake : 182.4 hours (7.599 days) Removal In Wastewater Treatment: Total removal: 94.08 percent Total biodegradation: 0.77 percent Total sludge adsorption: 93.00 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00566 1.27 1000 Water 0.752 4.32e+003 1000 Soil 39.1 8.64e+003 1000 Sediment 60.1 3.89e+004 0 Persistence Time: 1.06e+004 hr
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