1,1,3,3-Tetramethylurea
CN(C)C(=O)N(C)C
InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
AVQQQNCBBIEMEU-UHFFFAOYSA-N
CSID:11930, http://www.chemspider.com/Chemical-Structure.11930.html (accessed 00:39, 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) = -0.20 Log Kow (Exper. database match) = 0.19 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.33 (Adapted Stein & Brown method) Melting Pt (deg C): -25.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14 (Mean VP of Antoine & Grain methods) MP (exp database): -1.2 deg C BP (exp database): 176.5 deg C VP (exp database): 1.39E+01 mm Hg at 71 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3493 log Kow used: 0.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2687e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.988E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (exp database) Log Kaw used: -6.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9425 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3682 Biowin6 (MITI Non-Linear Model): 0.3208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5178 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): 139 Pa (1.04 mm Hg) Log Koa (Koawin est ): 6.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-008 Octanol/air (Koa) model: 1.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-007 Mackay model : 1.73E-006 Octanol/air (Koa) model: 8.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2304 E-12 cm3/molecule-sec Half-Life = 2.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.42 Log Koc: 1.094 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 = 0.500 (BCF = 3.162) log Kow used: 0.19 (expkow database) Volatilization from Water: Henry LC: 8.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.441E+004 hours (3101 days) Half-Life from Model Lake : 8.119E+005 hours (3.383E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.191 60.7 1000 Water 38.5 360 1000 Soil 61.2 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 569 hr
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