Try beta.chemspider
- Double-bond stereo
Methyl (2Z)-2-{3-[(2-nitrobenzoyl)amino]-1H-isoindol-1-ylidene}-3-oxobutanoate
CC(=O)/C(=C/1\c2ccccc2C(=N1)NC(=O)c3ccccc3[N+](=O)[O-])/C(=O)OC
InChI=1S/C20H15N3O6/c1-11(24)16(20(26)29-2)17-12-7-3-4-8-13(12)18(21-17)22-19(25)14-9-5-6-10-15(14)23(27)28/h3-10H,1-2H3,(H,21,22,25)/b17-16-
JRQGMVNWWMCMJC-MSUUIHNZSA-N
CSID:1305060, http://www.chemspider.com/Chemical-Structure.1305060.html (accessed 04:48, Apr 27, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.52 (Adapted Stein & Brown method) Melting Pt (deg C): 253.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-013 (Modified Grain method) Subcooled liquid VP: 1.56E-010 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): 5.039 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.197E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -18.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6464 Biowin2 (Non-Linear Model) : 0.7742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2238 (months ) Biowin4 (Primary Survey Model) : 3.5840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0885 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): 2.08E-008 Pa (1.56E-010 mm Hg) Log Koa (Koawin est ): 20.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 144 Octanol/air (Koa) model: 1.85E+008 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 = 30.8036 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec Half-Life = 0.202 Days (at 7E11 mol/cm3) Half-Life = 4.851 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 : 2970 Log Koc: 3.473 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.495 (BCF = 31.28) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.049E+016 hours (2.104E+015 days) Half-Life from Model Lake : 5.508E+017 hours (2.295E+016 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 1.18e-009 3.07 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight