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Search term: MF = 'C_{30}H_{40}N_{2}O_{2}'
ChemSpider 2D Image | N-Dodecyl-2-(4-ethoxyphenyl)-4-quinolinecarboxamide | C30H40N2O2

N-Dodecyl-2-(4-ethoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC30H40N2O2
  • Average mass460.651 Da
  • Monoisotopic mass460.308990 Da
  • ChemSpider ID4275347

More details:

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

4-Quinolinecarboxamide, N-dodecyl-2-(4-ethoxyphenyl)- [ACD/Index Name]
N-Dodecyl-2-(4-ethoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Dodécyl-2-(4-éthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Dodecyl-2-(4-ethoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Ethoxy-phenyl)-quinoline-4-carboxylic acid dodecylamide
438454-68-3 [RN]
MFCD02053982
N-dodecyl[2-(4-ethoxyphenyl)(4-quinolyl)]carboxamide
N-dodecyl-2-(4-ethoxyphenyl)quinoline-4-carboxamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 623.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.1±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 142.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.96
    ACD/LogD (pH 5.5): 8.85
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1542844.13
    ACD/LogD (pH 7.4): 8.85
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1552156.88
    Polar Surface Area: 51 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 444.5±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) =  9.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-015  (Modified Grain method)
    Subcooled liquid VP: 5.35E-012 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):  2.195e-005
       log Kow used: 9.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.09  (KowWin est)
  Log Kaw used:  -11.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3313
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5776
 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):  7.13E-010 Pa (5.35E-012 mm Hg)
  Log Koa (Koawin est  ): 20.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+003 
       Octanol/air (Koa) model:  8.75E+007 
   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 =  53.7900 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 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    :  3.535E+007
      Log Koc:  7.548 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+010  hours   (6.196E+008 days)
    Half-Life from Model Lake : 1.622E+011  hours   (6.76E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0347          4.77         1000       
   Water     1.74            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 3.53e+003 hr

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