N~3~,N~3~,N~20~-Trimethylpregn-5-ene-3,20-diamine
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C)NC
InChI=1S/C24H42N2/c1-16(25-4)20-9-10-21-19-8-7-17-15-18(26(5)6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22,25H,8-15H2,1-6H3
RLVBJWWDVFBVNU-UHFFFAOYSA-N
CSID:485548, http://www.chemspider.com/Chemical-Structure.485548.html (accessed 07:10, Mar 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.21 (Adapted Stein & Brown method) Melting Pt (deg C): 147.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-007 (Modified Grain method) Subcooled liquid VP: 9.19E-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): 1.057 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.366E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -5.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1575 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7521 (months ) Biowin4 (Primary Survey Model) : 2.7787 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0930 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2096 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): 0.00123 Pa (9.19E-006 mm Hg) Log Koa (Koawin est ): 10.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 0.0217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0812 Mackay model : 0.164 Octanol/air (Koa) model: 0.635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.2833 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.439 Min 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): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.524E+006 Log Koc: 6.547 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 = 3.559 (BCF = 3623) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 9.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+004 hours (493.6 days) Half-Life from Model Lake : 1.294E+005 hours (5392 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.011 0.712 1000 Water 5.21 1.44e+003 1000 Soil 47.5 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 2.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight