ChemSpider 2D Image | N-CYCLOHEXYL-6-ETHOXY-2,2,4-TRIMETHYL-3,4-DIHYDROQUINOLINE-1-CARBOXAMIDE | C21H32N2O2

N-CYCLOHEXYL-6-ETHOXY-2,2,4-TRIMETHYL-3,4-DIHYDROQUINOLINE-1-CARBOXAMIDE

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID2979007

More details:

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

1(2H)-Quinolinecarboxamide, N-cyclohexyl-6-ethoxy-3,4-dihydro-2,2,4-trimethyl- [ACD/Index Name]
N-cyclohexyl-6-ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline-1-carboxamide
N-Cyclohexyl-6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-6-éthoxy-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N-cyclohexyl-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinoline-1(2H)-carboxamide
N-CYCLOHEXYL-6-ETHOXY-2,2,4-TRIMETHYL-3,4-DIHYDROQUINOLINE-1-CARBOXAMIDE
329904-48-5 [RN]
6-Ethoxy-2,2,4-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid cyclohexylamide
N-cyclohexyl(6-ethoxy-2,2,4-trimethyl(1,2,3,4-tetrahydroquinolyl))carboxamide

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

CDS1_003007 [DBID]
ChemDiv1_022783 [DBID]
ChemDivAM_000967 [DBID]
DivK1c_004047 [DBID]
UNM000000571601 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 505.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 101.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4444.70
    ACD/KOC (pH 5.5): 14214.01
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4444.73
    ACD/KOC (pH 7.4): 14214.12
    Polar Surface Area: 42 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 315.7±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-007 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):  0.04505
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25786 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 :   1.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.210E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.3141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0928  (months      )
   Biowin4 (Primary Survey Model) :   3.2059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1469
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6607
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  3.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2616 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4709
      Log Koc:  3.673 

 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 = 3.963 (BCF = 9181)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.573E+005  hours   (2.322E+004 days)
    Half-Life from Model Lake :  6.08E+006  hours   (2.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0189          4.48         1000       
   Water     2.47            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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