Try beta.chemspider
8-(3,4-Dichlorophenyl)-6-methyl-2-thioxo-1,2,3,7,8,9-hexahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one
CC1=Nc2c([nH]c(=S)[nH]c2=O)NC(C1)c3ccc(c(c3)Cl)Cl
InChI=1S/C14H12Cl2N4OS/c1-6-4-10(7-2-3-8(15)9(16)5-7)18-12-11(17-6)13(21)20-14(22)19-12/h2-3,5,10H,4H2,1H3,(H3,18,19,20,21,22)
OHILTMDINUGCEO-UHFFFAOYSA-N
CSID:2274594, http://www.chemspider.com/Chemical-Structure.2274594.html (accessed 13:22, May 21, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.48 (Adapted Stein & Brown method) Melting Pt (deg C): 252.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 4.561 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.596E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -9.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7877 Biowin2 (Non-Linear Model) : 0.6049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9169 (months ) Biowin4 (Primary Survey Model) : 3.4587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0108 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3797 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 13.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 4.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.5381 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4689 Log Koc: 3.671 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 = 2.096 (BCF = 124.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 5.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+008 hours (7.914E+006 days) Half-Life from Model Lake : 2.072E+009 hours (8.633E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0349 1.54 1000 Water 13.1 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 1.79e+003 hr
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