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20-(Dimethylamino)-20-methylpregnan-3-yl N,N-dimethylglycinate
CC12CCC(CC1CCC3C2CCC4(C3CCC4C(C)(C)N(C)C)C)OC(=O)CN(C)C
InChI=1S/C28H50N2O2/c1-26(2,30(7)8)24-12-11-22-21-10-9-19-17-20(32-25(31)18-29(5)6)13-15-27(19,3)23(21)14-16-28(22,24)4/h19-24H,9-18H2,1-8H3
YQHUMJXBHFISTA-UHFFFAOYSA-N
CSID:370947, http://www.chemspider.com/Chemical-Structure.370947.html (accessed 14:44, Apr 26, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.90 (Adapted Stein & Brown method) Melting Pt (deg C): 185.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-009 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 0.1698 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.212E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2533 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2062 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3959 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0650 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5985 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): 5.88E-005 Pa (4.41E-007 mm Hg) Log Koa (Koawin est ): 12.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.051 Octanol/air (Koa) model: 0.318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.2683 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.071E+006 Log Koc: 6.487 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.432E-001 L/mol-sec Kb Half-Life at pH 8: 56.025 days Kb Half-Life at pH 7: 1.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.783 (BCF = 6065) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.9E+004 hours (4125 days) Half-Life from Model Lake : 1.08E+006 hours (4.501E+004 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00685 1.49 1000 Water 1.85 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 45 3.89e+004 0 Persistence Time: 8.8e+003 hr
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