ChemSpider 2D Image | 2-Amino-N-cyclohexyl-N-methylbenzamide | C14H20N2O

2-Amino-N-cyclohexyl-N-methylbenzamide

  • Molecular FormulaC14H20N2O
  • Average mass232.321 Da
  • Monoisotopic mass232.157562 Da
  • ChemSpider ID738556

More details:






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

2-Amino-N-cyclohexyl-N-methylbenzamid [German] [ACD/IUPAC Name]
2-Amino-N-cyclohexyl-N-methylbenzamide [ACD/IUPAC Name]
2-Amino-N-cyclohexyl-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-cyclohexyl-N-methyl- [ACD/Index Name]
(2-aminophenyl)-N-cyclohexyl-N-methylcarboxamide
[73393-40-5] [RN]
2-Amino-N-cyclohexyl-N-methyl-benzamide
73393-40-5 [RN]
AC1LHX3X
AC1Q3X5L
More...

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

AL-398/12677130 [DBID]
MFCD01929085 [DBID]
ZINC00377017 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.3±24.0 °C
Index of Refraction: 1.574
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.72
ACD/KOC (pH 5.5): 502.84
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.72
ACD/KOC (pH 7.4): 502.85
Polar Surface Area: 46 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 210.2±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-005 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):  146.1
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1357 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6133
   Biowin2 (Non-Linear Model)     :   0.6210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0315
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 12.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7860 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.7
      Log Koc:  2.059 

 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 = 1.379 (BCF = 23.95)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+008  hours   (5.42E+006 days)
    Half-Life from Model Lake : 1.419E+009  hours   (5.913E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.7e-005        1.93         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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