ChemSpider 2D Image | 6-Amino-3-(4-methoxyphenyl)-4-{4-[(3-methylbenzyl)oxy]phenyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C28H24N4O3

6-Amino-3-(4-methoxyphenyl)-4-{4-[(3-methylbenzyl)oxy]phenyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID3608799

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

6-Amino-3-(4-methoxyphenyl)-4-{4-[(3-methylbenzyl)oxy]phenyl}-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-(4-methoxyphenyl)-4-{4-[(3-methylbenzyl)oxy]phenyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-(4-méthoxyphényl)-4-{4-[(3-méthylbenzyl)oxy]phényl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-(4-methoxyphenyl)-4-[4-[(3-methylphenyl)methoxy]phenyl]-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-3-(4-methoxyphenyl)-4-[4-[(3-methylphenyl)methoxy]phenyl]- [ACD/Index Name]
667405-14-3 [RN]
6-Amino-3-(4-methoxy-phenyl)-4-[4-(3-methyl-benzyloxy)-phenyl]-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(4-methoxyphenyl)-4-[4-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(4-methoxyphenyl)-4-{4-[(3-methylbenzyl)oxy]phenyl}-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(4-methoxyphenyl)-4-{4-[(3-methylphenyl)methoxy]phenyl}-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-964/41447453 [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: 728.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 394.6±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 131.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2829.27
    ACD/KOC (pH 5.5): 10286.82
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2829.52
    ACD/KOC (pH 7.4): 10287.74
    Polar Surface Area: 106 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 72.8±5.0 dyne/cm
    Molar Volume: 343.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  0.5479
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -15.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4923
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7906  (months      )
   Biowin4 (Primary Survey Model) :   3.2499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1378
 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):  3.89E-011 Pa (2.92E-013 mm Hg)
  Log Koa (Koawin est  ): 19.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+004 
       Octanol/air (Koa) model:  2.35E+007 
   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 = 130.0513 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 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    :  3.986E+006
      Log Koc:  6.601 

 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 = 2.984 (BCF = 963.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+013  hours   (3.414E+012 days)
    Half-Life from Model Lake : 8.939E+014  hours   (3.725E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000442        1.93         1000       
   Water     6.97            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  13.1            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


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