ChemSpider 2D Image | 2-Amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C27H30N4O3

2-Amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC27H30N4O3
  • Average mass458.552 Da
  • Monoisotopic mass458.231781 Da
  • ChemSpider ID2222880

More details:

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

2-Amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,5-diéthoxyphényl)-7,7-diméthyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-4-(2,5-diethoxyphenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-1-(3-pyridinyl)- [ACD/Index Name]

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

MLS000049383 [DBID]
SMR000075308 [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: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.4±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 361.90
ACD/KOC (pH 5.5): 2100.28
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.52
ACD/KOC (pH 7.4): 3148.52
Polar Surface Area: 101 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 364.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-014  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  2.638
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.49 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]:  2.127E-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)         :   0.7716
   Biowin2 (Non-Linear Model)     :   0.7837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0462
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       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 = 149.8546 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 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    :  7.733E+004
      Log Koc:  4.888 

 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 = 2.402 (BCF = 252.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.894E+010  hours   (2.456E+009 days)
    Half-Life from Model Lake :  6.43E+011  hours   (2.679E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00131         1.17         1000       
   Water     4.29            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  1.99            3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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