ChemSpider 2D Image | 4-[4-(Allyloxy)phenyl]-2-amino-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C27H28N4O2

4-[4-(Allyloxy)phenyl]-2-amino-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID2811380

More details:

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

3-Quinolinecarbonitrile, 2-amino-1-(dimethylamino)-1,4,5,6,7,8-hexahydro-5-oxo-7-phenyl-4-[4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
4-[4-(Allyloxy)phenyl]-2-amino-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)phényl]-2-amino-1-(diméthylamino)-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-[4-(Allyloxy)phenyl]-2-amino-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-[4-(Allyloxy)phenyl]-2-amino-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-1-(dimethylamino)-5-oxo-7-phenyl-4-(4-prop-2-enyloxyphenyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
2-amino-1-(dimethylamino)-5-oxo-7-phenyl-4-[4-(prop-2-en-1-yloxy)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4-(4-Allyloxy-phenyl)-2-amino-1-dimethylamino-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile

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

A3345/0142066 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.1±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 975.91
ACD/KOC (pH 5.5): 4247.49
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1492.61
ACD/KOC (pH 7.4): 6496.35
Polar Surface Area: 83 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 351.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 8.29E-011 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):  15.57
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1146.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.712E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -14.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3748
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9594  (months      )
   Biowin4 (Primary Survey Model) :   3.1129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5977
 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):  1.11E-008 Pa (8.29E-011 mm Hg)
  Log Koa (Koawin est  ): 18.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  4.38E+005 
   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 = 297.0229 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.928 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.650625 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.179 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    :  7.469E+005
      Log Koc:  5.873 

 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 = 1.810 (BCF = 64.53)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.916E+013  hours   (2.048E+012 days)
    Half-Life from Model Lake : 5.362E+014  hours   (2.234E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       2.33e-006       0.68         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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