1-Butyl-3-(3,4-dichlorophenyl)-1-methylurea
CCCCN(C)C(=O)Nc1ccc(c(c1)Cl)Cl
InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
CCGPUGMWYLICGL-UHFFFAOYSA-N
CSID:10672, http://www.chemspider.com/Chemical-Structure.10672.html (accessed 20:31, Dec 3, 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) = 4.15 Log Kow (Exper. database match) = 4.10 Exper. Ref: Liu,J and Qian,C (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.67 (Adapted Stein & Brown method) Melting Pt (deg C): 142.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-006 (Modified Grain method) MP (exp database): 102 deg C Subcooled liquid VP: 1.56E-005 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): 5.382 log Kow used: 4.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.8 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9465 mg/L Wat Sol (Exper. database match) = 4.80 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.870E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (exp database) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3601 Biowin2 (Non-Linear Model) : 0.0437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4762 (weeks-months) Biowin4 (Primary Survey Model) : 3.3891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0795 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6537 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 11.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 0.0605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7584 E-12 cm3/molecule-sec Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 894 Log Koc: 2.951 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 = 2.457 (BCF = 286.4) log Kow used: 4.10 (expkow database) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.77E+005 hours (3.237E+004 days) Half-Life from Model Lake : 8.476E+006 hours (3.532E+005 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00898 14.5 1000 Water 10.9 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.25 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight