ChemSpider 2D Image | 4-[6-Amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl benzoate | C27H20N4O3

4-[6-Amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl benzoate

  • Molecular FormulaC27H20N4O3
  • Average mass448.473 Da
  • Monoisotopic mass448.153534 Da
  • ChemSpider ID3466922

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

4-[6-Amino-5-cyan-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl-benzoat [German] [ACD/IUPAC Name]
4-[6-Amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl benzoate [ACD/IUPAC Name]
Benzoate de 4-[6-amino-5-cyano-3-(4-méthylphényl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phényle [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-[4-(benzoyloxy)phenyl]-2,4-dihydro-3-(4-methylphenyl)- [ACD/Index Name]
[4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
4-(6-amino-5-cyano-3-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl benzoate
4-[6-amino-5-cyano-3-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl benzoate
421575-38-4 [RN]
AC1N6FNZ
AKOS001649570
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15089046 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 718.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 388.2±32.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 124.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2958.22
    ACD/KOC (pH 5.5): 10620.37
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2958.25
    ACD/KOC (pH 7.4): 10620.50
    Polar Surface Area: 114 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 78.9±5.0 dyne/cm
    Molar Volume: 318.4±5.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-016  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  3.456
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.264E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5384
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1123
 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):  7E-011 Pa (5.25E-013 mm Hg)
  Log Koa (Koawin est  ): 18.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  4.32E+005 
   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 =  78.9637 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 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    :  4.546E+005
      Log Koc:  5.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.889E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.770  days   
  Kb Half-Life at pH 7:     277.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.354 (BCF = 226)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.538E+012  hours   (3.974E+011 days)
    Half-Life from Model Lake :  1.04E+014  hours   (4.335E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00222         3.15         1000       
   Water     8.66            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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