ChemSpider 2D Image | N-Cyclohexyl-2-(propionylamino)benzamide | C16H22N2O2

N-Cyclohexyl-2-(propionylamino)benzamide

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID844561

More details:






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

Benzamide, N-cyclohexyl-2-[(1-oxopropyl)amino]- [ACD/Index Name]
N-Cyclohexyl-2-(propionylamino)benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(propionylamino)benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(propionylamino)benzamide [French] [ACD/IUPAC Name]
625379-45-5 [RN]
MFCD00415719
N-[2-(N-cyclohexylcarbamoyl)phenyl]propanamide
N-cyclohexyl-2-(propanoylamino)benzamide
N-CYCLOHEXYL-2-PROPANAMIDOBENZAMIDE
N-cyclohexyl-2-propionamido-benzamide
More...

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

AE-848/34906048 [DBID]
MLS000538265 [DBID]
SMR000144305 [DBID]
ZINC00038779 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 195.2±25.5 °C
Index of Refraction: 1.554
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.67
ACD/KOC (pH 5.5): 755.47
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.67
ACD/KOC (pH 7.4): 755.47
Polar Surface Area: 58 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 244.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-008 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):  12.16
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.135E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0372
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2956
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1485 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.7
      Log Koc:  2.172 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+007  hours   (1.897E+006 days)
    Half-Life from Model Lake : 4.967E+008  hours   (2.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00705         6.91         1000       
   Water     11.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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