ChemSpider 2D Image | 6-Amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C23H22N4O

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

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID2379040

More details:






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

6-Amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(4-éthylphényl)-3-méthyl-1-(4-méthylphényl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(4-ethylphenyl)-1,4-dihydro-3-methyl-1-(4-methylphenyl)- [ACD/Index Name]
336179-73-8 [RN]
6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Benzoic acid, 4-(aminomethyl)- (9CI)

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

A2128/0089357 [DBID]
BAS 01100669 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3510.14
ACD/KOC (pH 5.5): 11999.26
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3515.26
ACD/KOC (pH 7.4): 12016.78
Polar Surface Area: 77 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 301.6±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.03216
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -13.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9409  (months      )
   Biowin4 (Primary Survey Model) :   2.9355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3796
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 19.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  6.95E+006 
   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 = 112.3100 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 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    :  1.347E+006
      Log Koc:  6.129 

 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 = 3.720 (BCF = 5243)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+012  hours   (9.872E+010 days)
    Half-Life from Model Lake : 2.585E+013  hours   (1.077E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       5.15e-006       2.29         1000       
   Water     3.15            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr




                    

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