N,N'-Bis(1-phenyl-2-propanyl)-1,4-butanediamine
CC(Cc1ccccc1)NCCCCNC(C)Cc2ccccc2
InChI=1S/C22H32N2/c1-19(17-21-11-5-3-6-12-21)23-15-9-10-16-24-20(2)18-22-13-7-4-8-14-22/h3-8,11-14,19-20,23-24H,9-10,15-18H2,1-2H3
WQJMQJVSPXMDNH-UHFFFAOYSA-N
CSID:111525, http://www.chemspider.com/Chemical-Structure.111525.html (accessed 13:10, Apr 19, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.09 (Adapted Stein & Brown method) Melting Pt (deg C): 150.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-007 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 4.088 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.859E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -8.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2662 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1188 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0423 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): 0.000449 Pa (3.37E-006 mm Hg) Log Koa (Koawin est ): 13.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00668 Octanol/air (Koa) model: 4.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.194 Mackay model : 0.348 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.8998 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.331E+006 Log Koc: 6.367 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 = 3.214 (BCF = 1638) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.925E+006 hours (2.469E+005 days) Half-Life from Model Lake : 6.464E+007 hours (2.693E+006 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00131 1.24 1000 Water 7.85 900 1000 Soil 70.8 1.8e+003 1000 Sediment 21.3 8.1e+003 0 Persistence Time: 2.26e+003 hr
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