Try beta.chemspider
- 4 of 9 defined stereocentres
N-[(3beta,8xi,9xi,14xi,17alpha,20R)-3-(Dimethylamino)pregnan-20-yl]-N-methylacetamide
O=C(N(C)C(C)[C@@H]2[C@]1(CCC4C(C1CC2)CCC3C[C@@H](N(C)C)CC[C@@]34C)C)C
InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19?,20-,21?,22+,23?,24?,25-,26+/m0/s1
VPOYXIYUORUTSW-NJYYNEDISA-N
CSID:8584272, http://www.chemspider.com/Chemical-Structure.8584272.html (accessed 06:39, May 13, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.56 (Adapted Stein & Brown method) Melting Pt (deg C): 185.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-009 (Modified Grain method) Subcooled liquid VP: 4.49E-007 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): 0.08704 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.795E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -7.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1929 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5761 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1044 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0414 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 13.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 4.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.9214 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.253E+005 Log Koc: 5.720 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 = 3.384 (BCF = 2422) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 2.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.024E+006 hours (1.676E+005 days) Half-Life from Model Lake : 4.389E+007 hours (1.829E+006 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00119 1.72 1000 Water 2.46 4.32e+003 1000 Soil 74.8 8.64e+003 1000 Sediment 22.7 3.89e+004 0 Persistence Time: 9.8e+003 hr
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