ChemSpider 2D Image | N-Cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydro-1(2H)-quinolinecarboxamide | C21H32N2O

N-Cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydro-1(2H)-quinolinecarboxamide

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID3064544

More details:






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

1(2H)-Quinolinecarboxamide, N-cyclohexyl-3,4-dihydro-2,2,4,6,8-pentamethyl- [ACD/Index Name]
N-Cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2,2,4,6,8-pentaméthyl-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
2,2,4,6,8-Pentamethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid cyclohexylamide
810627-18-0 [RN]
N-cyclohexyl(2,2,4,6,8-pentamethyl(1,2,3,4-tetrahydroquinolyl))carboxamide
N-cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydroquinoline-1(2H)-carboxamide
N-cyclohexyl-2,2,4,6,8-pentamethyl-3,4-dihydroquinoline-1-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.3±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7865.44
ACD/KOC (pH 5.5): 21386.73
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7865.69
ACD/KOC (pH 7.4): 21387.39
Polar Surface Area: 32 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 309.2±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.0201
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16011 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 :   3.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5712
   Biowin2 (Non-Linear Model)     :   0.1614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0366  (months      )
   Biowin4 (Primary Survey Model) :   3.0148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0241
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4333
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1642 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9604
      Log Koc:  3.982 

 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 = 4.365 (BCF = 2.319e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+004  hours   (1459 days)
    Half-Life from Model Lake : 3.822E+005  hours   (1.593E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.0422          6.24         1000       
   Water     1.76            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.78e+003 hr




                    

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