ChemSpider 2D Image | 6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C25H18N4O3

6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID2226399

More details:

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

6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-méthyl-1-(2-naphtyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydro-3-methyl-1-(2-naphthalenyl)- [ACD/Index Name]
6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(naphthalen-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-naphthalen-2-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-benzo[1,3]dioxol-5-yl-3-methyl-1-naphthalen-2-yl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
701251-07-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 668.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.739
    Molar Refractivity: 117.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 892.73
    ACD/KOC (pH 5.5): 4504.05
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 893.61
    ACD/KOC (pH 7.4): 4508.48
    Polar Surface Area: 95 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 291.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-014  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  0.03595
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -16.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0199
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9583  (months      )
   Biowin4 (Primary Survey Model) :   2.9781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4875
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3366
 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):  1.1E-009 Pa (8.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  2.79E+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 = 398.9792 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.302 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  3.191E+004
      Log Koc:  4.504 

 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 = 2.385 (BCF = 242.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.463E+014  hours   (2.276E+013 days)
    Half-Life from Model Lake :  5.96E+015  hours   (2.483E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.16e-006       0.484        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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