ChemSpider 2D Image | 6-Amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C16H16N4O

6-Amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID2234538

More details:

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

6-Amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-benzyl-3-éthyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-ethyl-1,4-dihydro-4-(phenylmethyl)-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-ethyl-2,4-dihydro-4-(phenylmethyl)- [ACD/Index Name]
445391-13-9 [RN]
6-amino-4-benzyl-3-ethyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-benzyl-3-ethyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
GNF-PF-2302

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

MLS000537024 [DBID]
SMR000143661 [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: 546.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 78.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.71
    ACD/KOC (pH 5.5): 813.45
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.78
    ACD/KOC (pH 7.4): 814.13
    Polar Surface Area: 88 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 215.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-010  (Modified Grain method)
    Subcooled liquid VP: 6.78E-008 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):  1332
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1689.1 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 :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4989
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0414 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 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): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4111
      Log Koc:  3.614 

 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 = 0.942 (BCF = 8.752)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.842E+008  hours   (3.268E+007 days)
    Half-Life from Model Lake : 8.555E+009  hours   (3.565E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000215        3.22         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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