ChemSpider 2D Image | MFCD01954984 | C23H19N5O4

MFCD01954984

  • Molecular FormulaC23H19N5O4
  • Average mass429.428 Da
  • Monoisotopic mass429.143707 Da
  • ChemSpider ID5007925

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Allyl-2-cyan-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Allyl-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide [ACD/IUPAC Name]
(2E)-N-Allyl-2-cyano-3-[3-(4-méthoxy-3-nitrophényl)-1-phényl-1H-pyrazol-4-yl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]-N-2-propen-1-yl-, (2E)- [ACD/Index Name]
313273-12-0 [RN]
MFCD01954984
(2E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(prop-2-en-1-yl)prop-2-enamide
(2E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
(E)-2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
(E)-N-Allyl-2-cyano-3-[3-(4-methoxy-3-nitro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000588328 [DBID]
SMR000212150 [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: 711.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 384.0±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 120.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 220.88
    ACD/KOC (pH 5.5): 1657.89
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 220.87
    ACD/KOC (pH 7.4): 1657.83
    Polar Surface Area: 126 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 341.4±7.0 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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-016  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.1943
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -20.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9079  (months      )
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2110
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7562
 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):  1.04E-010 Pa (7.79E-013 mm Hg)
  Log Koa (Koawin est  ): 24.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+004 
       Octanol/air (Koa) model:  6.75E+011 
   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 =  67.9388 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.305000 E-17 cm3/molecule-sec
      Half-Life =     0.878 Days (at 7E11 mol/cm3)
      Half-Life =     21.076 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    :  9.021E+004
      Log Koc:  4.955 

 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 = 2.329 (BCF = 213.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+019  hours   (6.669E+017 days)
    Half-Life from Model Lake : 1.746E+020  hours   (7.276E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       8.86e-010       3.2          1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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