ChemSpider 2D Image | 4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C28H30N4O3

4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID3317249

More details:

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

2-Amino-1,4,5,6,7,8-hexahydro-4-[3-methoxy-4-(2-propen-1-yloxy)phenyl]-7,7-dimethyl-5-oxo-1-(phenylamino)-3-quinolinecarbonitrile
3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-4-[3-methoxy-4-(2-propen-1-yloxy)phenyl]-7,7-dimethyl-5-oxo-1-(phenylamino)- [ACD/Index Name]
4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-méthoxyphényl]-2-amino-1-anilino-7,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
723738-38-3 [RN]
(4S)-2-amino-1-anilino-4-(3-methoxy-4-prop-2-enoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
2-amino-1-anilino-4-(3-methoxy-4-prop-2-enoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
2-amino-4-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-7,7-dimethyl-5-oxo-1-(phenylamino)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
AC1N2WXC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/41838377 [DBID]
MLS000324806 [DBID]
SMR000161152 [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: 661.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.0±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 134.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2640.10
    ACD/KOC (pH 5.5): 9389.64
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3052.01
    ACD/KOC (pH 7.4): 10854.66
    Polar Surface Area: 101 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 374.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  4.71
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.27 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-015 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)         :   1.2538
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2154
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6567
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6366 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   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    :  1.397E+005
      Log Koc:  5.145 

 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 = 2.107 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.231E+011  hours   (1.346E+010 days)
    Half-Life from Model Lake : 3.525E+012  hours   (1.469E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000702        0.881        1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.758           3.89e+004    0          
     Persistence Time: 7.33e+003 hr

    Click to predict properties on the Chemicalize site


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