ChemSpider 2D Image | 5-Amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile | C18H19N5O3

5-Amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC18H19N5O3
  • Average mass353.375 Da
  • Monoisotopic mass353.148804 Da
  • ChemSpider ID4449771

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-α-[(4-ethoxy-3-methoxyphenyl)methylene]-1-(2-hydroxyethyl)-, (αZ)- [ACD/Index Name]
5-Amino-3-[(Z)-1-cyan-2-(4-ethoxy-3-methoxyphenyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(4-éthoxy-3-méthoxyphényl)vinyl]-1-(2-hydroxyéthyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-[(1Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)vinyl]-5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
329686-29-5 [RN]
5625-96-7 [RN]
5-AMINO-3-[(1Z)-1-CYANO-2-(4-ETHOXY-3-METHOXYPHENYL)ETH-1-EN-1-YL]-1-(2-HYDROXYETHYL)-1H-PYRAZOLE-4-CARBONITRILE
5-AMINO-3-[(1Z)-1-CYANO-2-(4-ETHOXY-3-METHOXYPHENYL)ETH-1-EN-1-YL]-1-(2-HYDROXYETHYL)PYRAZOLE-4-CARBONITRILE
5-amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1812/0076626 [DBID]
AK-968/36945063 [DBID]
BAS 01986197 [DBID]
ZINC04491560 [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: 640.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.2±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.07
    ACD/KOC (pH 5.5): 141.11
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.07
    ACD/KOC (pH 7.4): 141.11
    Polar Surface Area: 130 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 279.6±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-015  (Modified Grain method)
    Subcooled liquid VP: 2.05E-012 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):  1072
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5683.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -18.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3821
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6061
 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):  2.73E-010 Pa (2.05E-012 mm Hg)
  Log Koa (Koawin est  ): 19.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  7.03E+006 
   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 =  79.7047 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 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    :  111.2
      Log Koc:  2.046 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+017  hours   (1.479E+016 days)
    Half-Life from Model Lake : 3.873E+018  hours   (1.614E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.44e-008       2.81         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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