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- Double-bond stereo
- 8 of 8 defined stereocentres
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1E,3E)-7-Amino-1,3-heptadien-1-yl]-10,13-dimethylhexadecahydro-14H-cyclopenta[a]phenanthrene-3,14-diol
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4/C=C/C=C/CCCN)O)C)O
InChI=1S/C26H43NO2/c1-24-14-12-21(28)18-20(24)9-10-23-22(24)13-15-25(2)19(11-16-26(23,25)29)8-6-4-3-5-7-17-27/h3-4,6,8,19-23,28-29H,5,7,9-18,27H2,1-2H3/b4-3+,8-6+/t19-,20+,21-,22-,23+,24-,25+,26-/m0/s1
SPWMDDDUZSXBQV-ZTTDOWJBSA-N
CSID:8867799, http://www.chemspider.com/Chemical-Structure.8867799.html (accessed 04:46, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.34 (Adapted Stein & Brown method) Melting Pt (deg C): 211.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-013 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.6333 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.375E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -7.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3171 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8597 (months ) Biowin4 (Primary Survey Model) : 2.9807 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1147 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): 9.73E-009 Pa (7.3E-011 mm Hg) Log Koa (Koawin est ): 13.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 308 Octanol/air (Koa) model: 6.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.9743 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! 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 : 6.674E+004 Log Koc: 4.824 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 = 3.522 (BCF = 3325) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.074E+006 hours (1.698E+005 days) Half-Life from Model Lake : 4.445E+007 hours (1.852E+006 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00799 0.494 1000 Water 5.54 1.44e+003 1000 Soil 48.8 2.88e+003 1000 Sediment 45.7 1.3e+004 0 Persistence Time: 2.89e+003 hr
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