ChemSpider 2D Image | N,N'-1,3-Phenylenebis(6-ethyl-3,4-dihydro-1(2H)-quinolinecarboxamide) | C30H34N4O2

N,N'-1,3-Phenylenebis(6-ethyl-3,4-dihydro-1(2H)-quinolinecarboxamide)

  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID2648394

More details:

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

1(2H)-Quinolinecarboxamide, N,N'-1,3-phenylenebis[6-ethyl-3,4-dihydro- [ACD/Index Name]
N,N'-1,3-Phenylenbis(6-ethyl-3,4-dihydro-1(2H)-chinolincarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Phénylènebis(6-éthyl-3,4-dihydro-1(2H)-quinoléinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-1,3-Phenylenebis(6-ethyl-3,4-dihydro-1(2H)-quinolinecarboxamide) [ACD/IUPAC Name]
N,N'-benzene-1,3-diylbis(6-ethyl-3,4-dihydroquinoline-1(2H)-carboxamide)
(6-ethyl(1,2,3,4-tetrahydroquinolyl))-N-{3-[(6-ethyl(1,2,3,4-tetrahydroquinolyl))carbonylamino]phenyl}carboxamide
341930-35-6 [RN]
6-ethyl-N-[3-[(6-ethyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
6-ethyl-N-{3-[(6-ethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)amino]phenyl}-1,2,3,4-tetrahydroquinoline-1-carboxamide
MFCD01418159
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 745.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.7±3.0 kJ/mol
    Flash Point: 404.8±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 144.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28728.03
    ACD/KOC (pH 5.5): 54053.92
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28625.42
    ACD/KOC (pH 7.4): 53860.85
    Polar Surface Area: 65 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 388.0±3.0 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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 2.27E-013 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):  0.001019
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8263e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8332  (months      )
   Biowin4 (Primary Survey Model) :   2.8773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7846
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2446
 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):  3.03E-011 Pa (2.27E-013 mm Hg)
  Log Koa (Koawin est  ): 23.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+004 
       Octanol/air (Koa) model:  1.06E+011 
   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 = 216.7466 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.217E+007
      Log Koc:  7.085 

 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 = 4.672 (BCF = 4.697e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+015  hours   (9.87E+013 days)
    Half-Life from Model Lake : 2.584E+016  hours   (1.077E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       1.1e-005        1.18         1000       
   Water     1.3             1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement