Try beta.chemspider
6-(3-Hydroxypropyl)-1-methyl-4-(3-nitrophenyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CN1C2=C(C(NC1=O)c3cccc(c3)[N+](=O)[O-])C(=O)N(C2)CCCO
InChI=1S/C16H18N4O5/c1-18-12-9-19(6-3-7-21)15(22)13(12)14(17-16(18)23)10-4-2-5-11(8-10)20(24)25/h2,4-5,8,14,21H,3,6-7,9H2,1H3,(H,17,23)
MBVXHFNHFIWAAJ-UHFFFAOYSA-N
CSID:4465786, http://www.chemspider.com/Chemical-Structure.4465786.html (accessed 22:36, May 7, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.29 (Adapted Stein & Brown method) Melting Pt (deg C): 252.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-015 (Modified Grain method) Subcooled liquid VP: 4.26E-013 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): 420.4 log Kow used: -0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71649 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]: 1.539E-018 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) : 0.6465 Biowin2 (Non-Linear Model) : 0.3523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3700 (weeks-months) Biowin4 (Primary Survey Model) : 3.5745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2833 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): 5.68E-011 Pa (4.26E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E+004 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 = 61.7507 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 291 Log Koc: 2.464 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: -0.60 (estimated) Volatilization from Water: Henry LC: 1.54E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.079E+014 hours (2.949E+013 days) Half-Life from Model Lake : 7.722E+015 hours (3.218E+014 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 7.68e-005 1.96 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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