- 8 of 8 defined stereocentres
(3S,8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-17-[(2S)-1-sulfanyl-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
C[C@H](CS)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C22H36OS/c1-14(13-24)18-6-7-19-17-5-4-15-12-16(23)8-10-21(15,2)20(17)9-11-22(18,19)3/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16+,17+,18-,19+,20+,21+,22-/m1/s1
IWHLHPLQPDAYMQ-NBOCEFNVSA-N
CSID:169286, http://www.chemspider.com/Chemical-Structure.169286.html (accessed 12:36, Mar 29, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.96 (Adapted Stein & Brown method) Melting Pt (deg C): 161.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-009 (Modified Grain method) Subcooled liquid VP: 4.17E-008 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): 0.02631 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.859E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -4.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3725 Biowin2 (Non-Linear Model) : 0.0138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1646 (months ) Biowin4 (Primary Survey Model) : 3.1674 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1977 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9146 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): 5.56E-006 Pa (4.17E-008 mm Hg) Log Koa (Koawin est ): 10.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.54 Octanol/air (Koa) model: 0.00832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.4 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.8099 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 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): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.461E+005 Log Koc: 5.165 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 = 4.151 (BCF = 1.417e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 1.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 761 hours (31.71 days) Half-Life from Model Lake : 8459 hours (352.4 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.012 1.1 1000 Water 2.25 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.19e+003 hr
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