Try beta.chemspider
- 9 of 9 defined stereocentres
(3S,4R,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]p henanthren-4-ol
C[C@H](CC1=NCCC1=C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)N(C)C)C)C
InChI=1S/C31H50N2O/c1-19(2)21-14-17-32-27(21)18-20(3)23-10-11-24-22-8-9-26-29(34)28(33(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-26,28-29,34H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,28+,29-,30-,31-/m1/s1
VIMZHTFJEDRKBC-GQYVRWDISA-N
CSID:138871, http://www.chemspider.com/Chemical-Structure.138871.html (accessed 08:50, 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) = 9.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.50 (Adapted Stein & Brown method) Melting Pt (deg C): 221.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-013 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 1.476e-005 log Kow used: 9.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0083768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.25 (KowWin est) Log Kaw used: -6.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1109 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6486 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7089 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2049 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3883 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): 6.29E-009 Pa (4.72E-011 mm Hg) Log Koa (Koawin est ): 16.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 477 Octanol/air (Koa) model: 2.72E+003 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 = 329.0740 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.402 Min Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 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 : 3.811E+006 Log Koc: 6.581 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 = 1.730 (BCF = 53.68) log Kow used: 9.25 (estimated) Volatilization from Water: Henry LC: 3.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.227E+005 hours (1.345E+004 days) Half-Life from Model Lake : 3.52E+006 hours (1.467E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000972 0.218 1000 Water 0.75 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight