Try beta.chemspider
- 10 of 10 defined stereocentres
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-Amino-2-butanyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
O[C@H]4C[C@H]3C[C@@H](O)[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]2[C@@]3(C)CC4)[C@H](C)CCN
InChI=1S/C23H41NO2/c1-14(8-11-24)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(25)12-15(22)13-20(21)26/h14-21,25-26H,4-13,24H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23-/m1/s1
PEAFVGSJDSBIIY-VEPRGJRUSA-N
CSID:9512406, http://www.chemspider.com/Chemical-Structure.9512406.html (accessed 07:48, May 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.56 (Adapted Stein & Brown method) Melting Pt (deg C): 191.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 1.4E-009 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): 10.47 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 300.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-010 atm-m3/mole Group Method: 3.38E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.142E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -8.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6779 Biowin2 (Non-Linear Model) : 0.0949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.3185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4156 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4261 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): 1.87E-007 Pa (1.4E-009 mm Hg) Log Koa (Koawin est ): 12.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.1 Octanol/air (Koa) model: 0.658 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.0973 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+004 Log Koc: 4.005 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 = 2.634 (BCF = 430.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.725E+006 hours (2.385E+005 days) Half-Life from Model Lake : 6.246E+007 hours (2.602E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0937 3.09 1000 Water 14.7 900 1000 Soil 77.8 1.8e+003 1000 Sediment 7.45 8.1e+003 0 Persistence Time: 1.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight