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- Double-bond stereo
(2E)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
[H]/N=c/1\c(cc2c(n1CCCCC)nc3ccccn3c2=O)C(=O)NCCc4ccc(c(c4)OC)OC
InChI=1S/C27H31N5O4/c1-4-5-7-15-32-24(28)19(17-20-25(32)30-23-9-6-8-14-31(23)27(20)34)26(33)29-13-12-18-10-11-21(35-2)22(16-18)36-3/h6,8-11,14,16-17,28H,4-5,7,12-13,15H2,1-3H3,(H,29,33)/b28-24+
XPWQQSIPICVJNA-ZZIIXHQDSA-N
CSID:3049179, http://www.chemspider.com/Chemical-Structure.3049179.html (accessed 10:35, Jul 22, 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) = -0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.61 (Adapted Stein & Brown method) Melting Pt (deg C): 313.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-017 (Modified Grain method) Subcooled liquid VP: 6.36E-014 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): 67.76 log Kow used: -0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-019 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) : 1.3617 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1161 (months ) Biowin4 (Primary Survey Model) : 3.9070 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1476 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1458 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): 8.48E-012 Pa (6.36E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+005 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 = 243.8340 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 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 : 1.83E+006 Log Koc: 6.262 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 = 0.500 (BCF = 3.162) log Kow used: -0.26 (estimated) Volatilization from Water: Henry LC: 3.49E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.713E+015 hours (1.547E+014 days) Half-Life from Model Lake : 4.051E+016 hours (1.688E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000139 0.991 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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