ChemSpider 2D Image | 6-Amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C24H24N4O

6-Amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC24H24N4O
  • Average mass384.474 Da
  • Monoisotopic mass384.195007 Da
  • ChemSpider ID2369071

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

6-Amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-méthyl-1-phényl-4-(2,3,5,6-tétraméthylphényl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)- [ACD/Index Name]
(4S)-6-amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
331957-44-9 [RN]
6-amino-3-methyl-1-phenyl-4-(2,3,5,6-tetramethylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
AC1MJNE1
AGN-PC-0K07T7
AKOS000532961
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37078015 [DBID]
BAS 00672976 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.1±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4456.60
    ACD/KOC (pH 5.5): 14234.09
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4464.46
    ACD/KOC (pH 7.4): 14259.20
    Polar Surface Area: 77 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 315.9±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.008053
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7822  (months      )
   Biowin4 (Primary Survey Model) :   2.7831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2581
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6550
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 20.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  3.01E+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 = 133.3616 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.986E+006
      Log Koc:  6.298 

 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 = 4.184 (BCF = 1.528e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.63E+012  hours   (1.096E+011 days)
    Half-Life from Model Lake : 2.869E+013  hours   (1.195E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       8.13e-006       1.92         1000       
   Water     1.77            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.69e+003 hr

    Click to predict properties on the Chemicalize site


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