ChemSpider 2D Image | 6-Amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C24H24N4O3

6-Amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC24H24N4O3
  • Average mass416.472 Da
  • Monoisotopic mass416.184845 Da
  • ChemSpider ID3326943

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

6-Amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(3-butoxy-4-méthoxyphényl)-3-phényl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(3-butoxy-4-methoxyphenyl)-2,4-dihydro-3-phenyl- [ACD/Index Name]
362590-44-1 [RN]
6-Amino-4-(3-butoxy-4-methoxy-phenyl)-3-phenyl-2,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
AC1N3J8U
AKOS003977197
KWDKYHPLUOHVNG-UHFFFAOYSA-N
MCULE-8817298150
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12384092 [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: 655.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.1±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 115.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1174.17
    ACD/KOC (pH 5.5): 5481.45
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1174.18
    ACD/KOC (pH 7.4): 5481.48
    Polar Surface Area: 106 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 67.7±5.0 dyne/cm
    Molar Volume: 317.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.21E-011 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):  14.13
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0406 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 :   4.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.649E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -13.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6970
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5219
 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):  1.61E-009 Pa (1.21E-011 mm Hg)
  Log Koa (Koawin est  ): 17.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+003 
       Octanol/air (Koa) model:  4.58E+004 
   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 = 130.1923 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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    :  3.919E+005
      Log Koc:  5.593 

 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 = 1.984 (BCF = 96.33)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.95E+012  hours   (1.229E+011 days)
    Half-Life from Model Lake : 3.218E+013  hours   (1.341E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000422        1.93         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.825           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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