Try beta.chemspider
- 8 of 8 defined stereocentres
N-{(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}-2-methylpropanamide
C[C@H](CNC(=O)C(C)C)[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/C26H43NO2/c1-16(2)24(29)27-15-17(3)21-8-9-22-20-7-6-18-14-19(28)10-12-25(18,4)23(20)11-13-26(21,22)5/h6,16-17,19-23,28H,7-15H2,1-5H3,(H,27,29)/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
HMHCFRUVEAGYSO-LXVLQKCJSA-N
CSID:8938919, http://www.chemspider.com/Chemical-Structure.8938919.html (accessed 02:27, Apr 24, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.40 (Adapted Stein & Brown method) Melting Pt (deg C): 220.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-013 (Modified Grain method) Subcooled liquid VP: 5.48E-011 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): 0.03774 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.203E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5574 Biowin2 (Non-Linear Model) : 0.0885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9931 (months ) Biowin4 (Primary Survey Model) : 3.2963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1166 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8074 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): 7.31E-009 Pa (5.48E-011 mm Hg) Log Koa (Koawin est ): 14.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 411 Octanol/air (Koa) model: 139 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 = 135.0750 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.950 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.718E+005 Log Koc: 5.434 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 = 3.717 (BCF = 5214) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.93E+007 hours (2.054E+006 days) Half-Life from Model Lake : 5.378E+008 hours (2.241E+007 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0165 1.26 1000 Water 4.02 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 3.4e+003 hr
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