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N,N-Dimethylcholest-5-en-3-amine
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C
InChI=1S/C29H51N/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(30(6)7)15-17-28(22,4)27(24)16-18-29(25,26)5/h11,20-21,23-27H,8-10,12-19H2,1-7H3
WHZUCKVXGABTPN-UHFFFAOYSA-N
CSID:3791192, http://www.chemspider.com/Chemical-Structure.3791192.html (accessed 14:55, Jun 16, 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) = 9.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.55 (Adapted Stein & Brown method) Melting Pt (deg C): 164.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-008 (Modified Grain method) Subcooled liquid VP: 1.76E-006 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): 0.0002361 log Kow used: 9.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.41 (KowWin est) Log Kaw used: -1.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0225 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6058 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6559 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1923 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5543 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): 0.000235 Pa (1.76E-006 mm Hg) Log Koa (Koawin est ): 10.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0128 Octanol/air (Koa) model: 0.00679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.316 Mackay model : 0.506 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.7217 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.056E+007 Log Koc: 7.782 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 = 1.509 (BCF = 32.28) log Kow used: 9.41 (estimated) Volatilization from Water: Henry LC: 0.00227 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.6 hours Half-Life from Model Lake : 198.9 hours (8.288 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 0.00397 0.905 1000 Water 0.749 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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