ChemSpider 2D Image | N-Cyclohexyl-2-[3-(4-ethylphenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide | C27H30N4O

N-Cyclohexyl-2-[3-(4-ethylphenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID13155959

More details:

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

1H-Pyrazolo[4,3-c]quinoline-1-acetamide, N-cyclohexyl-3-(4-ethylphenyl)-8-methyl- [ACD/Index Name]
N-Cyclohexyl-2-[3-(4-ethylphenyl)-8-methyl-1H-pyrazolo[4,3-c]chinolin-1-yl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[3-(4-éthylphényl)-8-méthyl-1H-pyrazolo[4,3-c]quinoléin-1-yl]acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-[3-(4-ethylphenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1262.19
ACD/KOC (pH 5.5): 3604.40
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6279.63
ACD/KOC (pH 7.4): 17932.59
Polar Surface Area: 60 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 344.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.32E-012 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):  0.0003453
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69984 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -14.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8640
   Biowin2 (Non-Linear Model)     :   0.6893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0526  (months      )
   Biowin4 (Primary Survey Model) :   3.3007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6030
 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):  3.09E-010 Pa (2.32E-012 mm Hg)
  Log Koa (Koawin est  ): 21.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+003 
       Octanol/air (Koa) model:  3.55E+008 
   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 =  34.6493 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.704 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    :  2.137E+006
      Log Koc:  6.330 

 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 = 4.414 (BCF = 2.597e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+013  hours   (6.818E+011 days)
    Half-Life from Model Lake : 1.785E+014  hours   (7.438E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.000135        7.41         1000       
   Water     1.48            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 5.94e+003 hr

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