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Search term: MF = 'C_{20}H_{17}N_{5}O'
ChemSpider 2D Image | 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C20H17N5O

6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC20H17N5O
  • Average mass343.382 Da
  • Monoisotopic mass343.143311 Da
  • ChemSpider ID2147242

More details:

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

6-Amino-1-benzyl-3-methyl-4-(3-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-1-benzyl-3-methyl-4-(3-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-1-benzyl-3-méthyl-4-(3-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-amino-1-benzyl-3-methyl-4-(pyridin-3-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-methyl-1-(phenylmethyl)-4-(3-pyridinyl)- [ACD/Index Name]
333778-74-8 [RN]
6-Amino-1-benzyl-3-methyl-4-pyridin-3-yl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-methyl-1-benzyl-4-(3-pyridyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000533554 [DBID]
SMR000140992 [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: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±31.5 °C
    Index of Refraction: 1.693
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 76.80
    ACD/KOC (pH 5.5): 757.70
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.29
    ACD/KOC (pH 7.4): 831.66
    Polar Surface Area: 90 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 259.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  4.179
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.467 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.8351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9582  (months      )
   Biowin4 (Primary Survey Model) :   3.0978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3663
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1795
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  9.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1230 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.802E+005
      Log Koc:  5.681 

 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 = 1.962 (BCF = 91.53)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.952E+012  hours   (2.48E+011 days)
    Half-Life from Model Lake : 6.494E+013  hours   (2.706E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.19e-007       2.33         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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