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7-(1,3-Benzodioxol-5-yl)-5-chloro-3-(4-chlorophenyl)-4-oxo-3,7-dihydropyrido[2,3-d]pyrimidine-8(4H)-carbaldehyde
Clc1ccc(cc1)N\4C(=O)C=5\C(\Cl)=C/C(c2ccc3OCOc3c2)N(C=O)C=5/N=C/4
InChI=1S/C21H13Cl2N3O4/c22-13-2-4-14(5-3-13)25-9-24-20-19(21(25)28)15(23)8-16(26(20)10-27)12-1-6-17-18(7-12)30-11-29-17/h1-10,16H,11H2
UIGPNWARTCBLLE-UHFFFAOYSA-N
CSID:9699811, http://www.chemspider.com/Chemical-Structure.9699811.html (accessed 14:02, Jul 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.02 (Adapted Stein & Brown method) Melting Pt (deg C): 259.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method) Subcooled liquid VP: 6.94E-011 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): 0.804 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 709.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0312 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7163 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2379 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9480 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): 9.25E-009 Pa (6.94E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 324 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.9379 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.628 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.392895 E-17 cm3/molecule-sec Half-Life = 0.110 Days (at 7E11 mol/cm3) Half-Life = 2.646 Hrs 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 : 288.5 Log Koc: 2.460 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 = 2.291 (BCF = 195.2) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.36E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.049E+009 hours (3.77E+008 days) Half-Life from Model Lake : 9.871E+010 hours (4.113E+009 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00288 0.607 1000 Water 5.31 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 1.65 3.89e+004 0 Persistence Time: 5.88e+003 hr
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