Try beta.chemspider
1-(3,4-Dichlorophenyl)-3-ethyl-6-hydroxy-4,4,6-trimethyltetrahydro-2(1H)-pyrimidinone
CCN1C(=O)N(C(CC1(C)C)(C)O)c2ccc(c(c2)Cl)Cl
InChI=1S/C15H20Cl2N2O2/c1-5-18-13(20)19(15(4,21)9-14(18,2)3)10-6-7-11(16)12(17)8-10/h6-8,21H,5,9H2,1-4H3
OIFCIQXNZMBGTG-UHFFFAOYSA-N
CSID:2927403, http://www.chemspider.com/Chemical-Structure.2927403.html (accessed 16:26, May 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.56 (Adapted Stein & Brown method) Melting Pt (deg C): 175.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-009 (Modified Grain method) Subcooled liquid VP: 4.28E-008 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): 4.054 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1429 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6297 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7323 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0303 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3355 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): 5.71E-006 Pa (4.28E-008 mm Hg) Log Koa (Koawin est ): 13.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.526 Octanol/air (Koa) model: 3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9038 E-12 cm3/molecule-sec Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.947 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 136.7 Log Koc: 2.136 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 = 2.273 (BCF = 187.3) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.349E+007 hours (3.062E+006 days) Half-Life from Model Lake : 8.017E+008 hours (3.34E+007 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000637 19.9 1000 Water 4.22 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.24 3.89e+004 0 Persistence Time: 7.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight