ChemSpider 2D Image | 2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C19H20N2O

2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID532093

More details:






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

2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-5-oxo-4-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
3-Quinolinecarbonitrile, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl- [ACD/Index Name]
MFCD00524746 [MDL number]
19732-57-1 [RN]
2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
C19H20N2O

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

BAS 00633862 [DBID]
Bionet2_001316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.25
ACD/KOC (pH 5.5): 2268.25
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.26
ACD/KOC (pH 7.4): 2268.26
Polar Surface Area: 53 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 250.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.48E-007 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):  172
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.31 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.1647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5318
 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):  7.31E-005 Pa (5.48E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0069 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.763437 E-17 cm3/molecule-sec
      Half-Life =     0.148 Days (at 7E11 mol/cm3)
      Half-Life =      3.543 Hrs
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8893
      Log Koc:  3.949 

 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 = 1.681 (BCF = 48)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.183E+007  hours   (1.743E+006 days)
    Half-Life from Model Lake : 4.563E+008  hours   (1.901E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000361        1.2          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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