ChemSpider 2D Image | 6-Amino-3-tert-butyl-4-(quinolin-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C20H19N5O

6-Amino-3-tert-butyl-4-(quinolin-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC20H19N5O
  • Average mass345.398 Da
  • Monoisotopic mass345.158966 Da
  • ChemSpider ID2559495

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

6-Amino-3-(2-méthyl-2-propanyl)-4-(4-quinoléinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-3-(2-methyl-2-propanyl)-4-(4-quinolinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-tert-butyl-4-(quinolin-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(4-chinolinyl)-3-(2-methyl-2-propanyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-(1,1-dimethylethyl)-2,4-dihydro-4-(4-quinolinyl)- [ACD/Index Name]
(4R)-6-amino-3-tert-butyl-4-quinolin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
354554-66-8 [RN]
6-amino-3-(tert-butyl)-4-(4-quinolinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(tert-butyl)-4-(4-quinolyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-tert-butyl-4-(4-quinolinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13103110 [DBID]
ZINC00499888 [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: 614.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.688
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 155.85
    ACD/KOC (pH 5.5): 1249.35
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.94
    ACD/KOC (pH 7.4): 1402.40
    Polar Surface Area: 101 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 74.2±5.0 dyne/cm
    Molar Volume: 257.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.69E-010 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):  194.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4810.7 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 :   2.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0466
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0328  (months      )
   Biowin4 (Primary Survey Model) :   3.1826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0355
 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):  1.03E-007 Pa (7.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5224 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.882E+004
      Log Koc:  4.770 

 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 = 1.350 (BCF = 22.38)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.133E+012  hours   (2.139E+011 days)
    Half-Life from Model Lake : 5.599E+013  hours   (2.333E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.56         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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