ChemSpider 2D Image | MFCD03757405 | C26H26N4O4

MFCD03757405

  • Molecular FormulaC26H26N4O4
  • Average mass458.509 Da
  • Monoisotopic mass458.195404 Da
  • ChemSpider ID2964581

More details:

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

2-Amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-éthoxyphényl)-7,7-diméthyl-1-(2-nitrophényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-4-(4-ethoxyphenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo- [ACD/Index Name]
MFCD03757405
(4R)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
2-amino-4-(4-ethoxyphenyl)-1-{2-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-Amino-4-(4-ethoxy-phenyl)-7,7-dimethyl-1-(2-nitro-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603005 [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: 678.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.9±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 126.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1172.08
    ACD/KOC (pH 5.5): 5459.22
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1183.65
    ACD/KOC (pH 7.4): 5513.12
    Polar Surface Area: 125 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 344.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.4578
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52735 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]:  4.059E-014 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)         :   0.4893
   Biowin2 (Non-Linear Model)     :   0.1382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6008  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2928
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1212
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+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 = 124.6236 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 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    :  6.793E+004
      Log Koc:  4.832 

 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 = 2.737 (BCF = 545.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.089E+010  hours   (1.287E+009 days)
    Half-Life from Model Lake : 3.369E+011  hours   (1.404E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00439         1.32         1000       
   Water     4.36            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.02            3.89e+004    0          
     Persistence Time: 6.75e+003 hr

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