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- Double-bond stereo
2-(Allylsulfanyl)-6-[(E)-2-(2,6-dichlorophenyl)vinyl]-4,4-dimethyl-1,4-dihydropyrimidine
CC1(C=C(NC(=N1)SCC=C)/C=C/c2c(cccc2Cl)Cl)C
InChI=1S/C17H18Cl2N2S/c1-4-10-22-16-20-12(11-17(2,3)21-16)8-9-13-14(18)6-5-7-15(13)19/h4-9,11H,1,10H2,2-3H3,(H,20,21)/b9-8+
VXUZRIZDQUTGNE-CMDGGOBGSA-N
CSID:4646530, http://www.chemspider.com/Chemical-Structure.4646530.html (accessed 05:04, Jun 1, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.97 (Adapted Stein & Brown method) Melting Pt (deg C): 214.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-010 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.00691 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -7.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0306 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7931 (months ) Biowin4 (Primary Survey Model) : 2.8539 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1633 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): 2.73E-006 Pa (2.05E-008 mm Hg) Log Koa (Koawin est ): 14.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 69.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.5269 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.920000 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.519 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.13E+005 Log Koc: 5.910 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 = 4.649 (BCF = 4.457e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 7.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.437E+006 hours (5.986E+004 days) Half-Life from Model Lake : 1.567E+007 hours (6.53E+005 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.00758 0.814 1000 Water 1.57 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.5 1.3e+004 0 Persistence Time: 4.67e+003 hr
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