1,1'-{5-[Bis(2-chloroethyl)amino]-1,3-phenylene}diurea
c1c(cc(cc1NC(=O)N)N(CCCl)CCCl)NC(=O)N
InChI=1S/C12H17Cl2N5O2/c13-1-3-19(4-2-14)10-6-8(17-11(15)20)5-9(7-10)18-12(16)21/h5-7H,1-4H2,(H3,15,17,20)(H3,16,18,21)
FKEKQWMSUGGZTG-UHFFFAOYSA-N
CSID:89977, http://www.chemspider.com/Chemical-Structure.89977.html (accessed 23:24, Sep 21, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.24 (Adapted Stein & Brown method) Melting Pt (deg C): 226.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-011 (Modified Grain method) Subcooled liquid VP: 4.96E-009 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): 2677 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0221 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 : 1.65E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.651E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -21.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1604 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8595 (months ) Biowin4 (Primary Survey Model) : 2.8763 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1425 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4504 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): 6.61E-007 Pa (4.96E-009 mm Hg) Log Koa (Koawin est ): 21.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54 Octanol/air (Koa) model: 1.26E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1272 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1115 Log Koc: 3.047 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: 0.54 (estimated) Volatilization from Water: Henry LC: 1.65E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.487E+019 hours (2.703E+018 days) Half-Life from Model Lake : 7.077E+020 hours (2.949E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.98e-014 1.23 1000 Water 47.1 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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