ChemSpider 2D Image | Methyl 2-({(1Z)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxo-1-propen-1-yl}amino)-4,5-dimethoxybenzoate | C20H18FN3O5

Methyl 2-({(1Z)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxo-1-propen-1-yl}amino)-4,5-dimethoxybenzoate

  • Molecular FormulaC20H18FN3O5
  • Average mass399.372 Da
  • Monoisotopic mass399.123047 Da
  • ChemSpider ID6965052

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({(1Z)-2-Cyano-3-[(4-fluorophényl)amino]-3-oxo-1-propén-1-yl}amino)-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1Z)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxo-1-propen-1-yl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-({(1Z)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxo-1-propen-1-yl}amino)-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-({(1Z)-2-cyan-3-[(4-fluorphenyl)amino]-3-oxo-1-propen-1-yl}amino)-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
(Z)-methyl 2-((2-cyano-3-((4-fluorophenyl)amino)-3-oxoprop-1-en-1-yl)amino)-4,5-dimethoxybenzoate
2-[2-Cyano-2-(4-fluoro-phenylcarbamoyl)-vinylamino]-4,5-dimethoxy-benzoic acid methyl ester
885183-83-5 [RN]
methyl 2-({(1Z)-2-cyano-2-[N-(4-fluorophenyl)carbamoyl]vinyl}amino)-4,5-dimethoxybenzoate
methyl 2-({(1Z)-2-cyano-3-[(4-fluorophenyl)amino]-3-oxoprop-1-en-1-yl}amino)-4,5-dimethoxybenzoate
methyl 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]-4,5-dimethoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07572380 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.22
    ACD/KOC (pH 5.5): 1141.98
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.74
    ACD/KOC (pH 7.4): 1137.87
    Polar Surface Area: 110 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 296.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  1.693
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -18.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4688
   Biowin2 (Non-Linear Model)     :   0.6921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3665
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 21.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  8.59E+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 = 149.9387 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   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    :  995.7
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.002 (BCF = 100.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.177E+016  hours   (2.157E+015 days)
    Half-Life from Model Lake : 5.648E+017  hours   (2.353E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.94e-010       1.71         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.535           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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