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5-[3-(Carbamoylcarbamoyl)-6,7-dimethyl-2-oxo-3,4-dihydro-1(2H)-quinoxalinyl]-5-deoxypentose
Cc1cc2c(cc1C)N(C(=O)C(N2)C(=O)NC(=O)N)CC(C(C(C=O)O)O)O
InChI=1S/C17H22N4O7/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)16(27)13(19-9)15(26)20-17(18)28/h3-4,6,11-14,19,23-25H,5H2,1-2H3,(H3,18,20,26,28)
BPWJKBPCZNJBJW-UHFFFAOYSA-N
CSID:467505, http://www.chemspider.com/Chemical-Structure.467505.html (accessed 05:55, Jul 9, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.64 (Adapted Stein & Brown method) Melting Pt (deg C): 325.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-023 (Modified Grain method) Subcooled liquid VP: 1E-019 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): 1225 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -22.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4063 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4910 (weeks-months) Biowin4 (Primary Survey Model) : 3.8237 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4118 Biowin6 (MITI Non-Linear Model): 0.0699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8553 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): 1.33E-017 Pa (1E-019 mm Hg) Log Koa (Koawin est ): 21.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+011 Octanol/air (Koa) model: 1.08E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.8322 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -1.03 (estimated) Volatilization from Water: Henry LC: 5.21E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+021 hours (9.299E+019 days) Half-Life from Model Lake : 2.435E+022 hours (1.014E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000174 1.62 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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