1-Allylurea
C=CCNC(=O)N
InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
VPJDULFXCAQHRC-UHFFFAOYSA-N
CSID:10708, http://www.chemspider.com/Chemical-Structure.10708.html (accessed 08:48, Nov 29, 2023)
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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.00 (Adapted Stein & Brown method) Melting Pt (deg C): 33.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0397 (Modified Grain method) MP (exp database): 85 deg C Subcooled liquid VP: 0.149 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): 9240 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3361e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.660E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -7.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6999 Biowin2 (Non-Linear Model) : 0.8302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9779 (weeks ) Biowin4 (Primary Survey Model) : 3.7033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4823 Biowin6 (MITI Non-Linear Model): 0.5375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6415 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): 19.9 Pa (0.149 mm Hg) Log Koa (Koawin est ): 7.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E-007 Octanol/air (Koa) model: 3.29E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.45E-006 Mackay model : 1.21E-005 Octanol/air (Koa) model: 0.000263 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1294 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.7 Log Koc: 1.316 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: -0.24 (estimated) Volatilization from Water: Henry LC: 1.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.579E+005 hours (2.325E+004 days) Half-Life from Model Lake : 6.087E+006 hours (2.536E+005 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 0.0239 5.92 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 569 hr
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