2-Amino-1-[4-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Molecular FormulaC₂₈H₂₆ClN₅O
Average mass483.992 Da
Monoisotopic mass483.182587 Da
ChemSpider ID11734523

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Names and Synonyms

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

2-Amino-1-[4-(4-chlorophényl)-3-méthyl-1H-pyrazol-5-yl]-7,7-diméthyl-5-oxo-4-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]

2-Amino-1-[4-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]

2-Amino-1-[4-(4-chlorphenyl)-3-methyl-1H-pyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]

3-Quinolinecarbonitrile, 2-amino-1-[4-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-phenyl- [ACD/Index Name]

2-amino-1-[4-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2-amino-1-[4-(4-chlorophenyl)-3-methylpyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,6,7,8-pentahydroquinoline-3-carbonitrile

2-amino-1-[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-Amino-1-[4-(4-chloro-phenyl)-5-methyl-2H-pyrazol-3-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile

890600-23-4 [RN]

MFCD06755166

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	743.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	108.4±3.0 kJ/mol
Flash Point:	403.5±32.9 °C
Index of Refraction:	1.692
Molar Refractivity:	135.3±0.4 cm³
#H bond acceptors:	6
#H bond donors:	3
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.64
ACD/LogD (pH 5.5):	5.07
ACD/BCF (pH 5.5):	4213.36
ACD/KOC (pH 5.5):	13582.59
ACD/LogD (pH 7.4):	5.09
ACD/BCF (pH 7.4):	4319.83
ACD/KOC (pH 7.4):	13925.82
Polar Surface Area:	99 Å²
Polarizability:	53.6±0.5 10^-24cm³
Surface Tension:	71.9±5.0 dyne/cm
Molar Volume:	353.3±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-013 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):  0.2234
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6002 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -14.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6506
   Biowin2 (Non-Linear Model)     :   0.1720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3663  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3702
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6829
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 19.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  9.57E+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 = 132.7719 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   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    :  2.667E+005
      Log Koc:  5.426 

 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 = 3.223 (BCF = 1672)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+013  hours   (6.952E+011 days)
    Half-Life from Model Lake :  1.82E+014  hours   (7.584E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00126         1.27         1000       
   Water     2.92            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 8.97e+003 hr

Click to predict properties on the Chemicalize site

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2-Amino-1-[4-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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