- 6 of 6 defined stereocentres
(1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene
C[C@H]1CCC[C@]2([C@H]1CC[C@@H]3[C@@H]2CC[C@@H](C3)C(C)C)C
InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m0/s1
HTNCYKZTYXSRHL-DYKIIFRCSA-N
CSID:4953842, http://www.chemspider.com/Chemical-Structure.4953842.html (accessed 12:45, Mar 19, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.89 (Adapted Stein & Brown method) Melting Pt (deg C): 64.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00253 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): 0.002724 log Kow used: 7.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E+000 atm-m3/mole Group Method: 8.29E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.369E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: 1.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4387 Biowin2 (Non-Linear Model) : 0.0800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4070 (weeks-months) Biowin4 (Primary Survey Model) : 3.3156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1699 Biowin6 (MITI Non-Linear Model): 0.0314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7451 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.1809 BioHC Half-Life (days) : 1516.6626 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.337 Pa (0.00253 mm Hg) Log Koa (Koawin est ): 5.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-006 Octanol/air (Koa) model: 7.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000321 Mackay model : 0.000711 Octanol/air (Koa) model: 6.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7351 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.044 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.63E+005 Log Koc: 5.420 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 = 4.242 (BCF = 1.746e+004) log Kow used: 7.41 (estimated) Volatilization from Water: Henry LC: 1.97 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654 hours Half-Life from Model Lake : 153.9 hours (6.412 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.51 percent Total biodegradation: 0.42 percent Total sludge adsorption: 73.61 percent Total to Air: 23.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.13 8.09 1000 Water 2.03 900 1000 Soil 27.2 1.8e+003 1000 Sediment 70.7 8.1e+003 0 Persistence Time: 2.94e+003 hr
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