Propyl [3-(dimethylamino)propyl]carbamate
CCCOC(=O)NCCCN(C)C
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
WZZLDXDUQPOXNW-UHFFFAOYSA-N
CSID:30114, http://www.chemspider.com/Chemical-Structure.30114.html (accessed 15:24, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Log Kow (Exper. database match) = 1.12 Exper. Ref: Chamberlain,K et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.93 (Adapted Stein & Brown method) Melting Pt (deg C): 37.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0267 (Modified Grain method) VP (exp database): 5.48E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0727 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.645e+004 log Kow used: 1.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9e+005 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7.0 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78386 mg/L Wat Sol (Exper. database match) = 900000.00 Exper. Ref: TOMLIN,C (1997); pH 7.0 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.48E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.172E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (exp database) Log Kaw used: -7.218 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5322 Biowin2 (Non-Linear Model) : 0.2935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4816 (weeks-months) Biowin4 (Primary Survey Model) : 3.4817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2720 Biowin6 (MITI Non-Linear Model): 0.2452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3475 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): 9.69 Pa (0.0727 mm Hg) Log Koa (Koawin est ): 8.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E-007 Octanol/air (Koa) model: 5.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-005 Mackay model : 2.48E-005 Octanol/air (Koa) model: 0.00426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7733 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.299 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 239.5 Log Koc: 2.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.162 (BCF = 1.453) log Kow used: 1.12 (expkow database) Volatilization from Water: Henry LC: 1.48E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.428E+005 hours (2.262E+004 days) Half-Life from Model Lake : 5.922E+006 hours (2.467E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0171 2.6 1000 Water 39.9 900 1000 Soil 60 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.02e+003 hr
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