ChemSpider 2D Image | N-Cyclohexylbenzamide | C13H17NO

N-Cyclohexylbenzamide

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID14892

More details:






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

1759-68-8 [RN]
Benzamide, N-cyclohexyl- [ACD/Index Name]
benzenecarboximidic acid, N-cyclohexyl-
N-Cyclohexylbenzamid [German] [ACD/IUPAC Name]
N-Cyclohexylbenzamide [ACD/IUPAC Name]
N-Cyclohexylbenzamide [French] [ACD/IUPAC Name]
4-12-00-00043 [Beilstein]
4-12-00-00043 (Beilstein Handbook Reference) [Beilstein]
Hexamethylenebenzamide
KQJYDHWNYPRIRY-UHFFFAOYSA-N
More...

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

Q3GK2CZL0R [DBID]
AI3-01429 [DBID]
BRN 1873469 [DBID]
NSC 4632 [DBID]
NSC4632 [DBID]
P-401 [DBID]
UNII:Q3GK2CZL0R [DBID]
UNII-Q3GK2CZL0R [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 233.5±4.2 °C
Index of Refraction: 1.548
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.39
ACD/KOC (pH 5.5): 701.26
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.39
ACD/KOC (pH 7.4): 701.26
Polar Surface Area: 29 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 191.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  45.47
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -6.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3862
   Biowin6 (MITI Non-Linear Model):   0.3093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5514
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3763 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.3
      Log Koc:  2.515 

 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 = 1.975 (BCF = 94.33)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.443E+004  hours   (3935 days)
    Half-Life from Model Lake :  1.03E+006  hours   (4.293E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0563          9.73         1000       
   Water     12.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.85            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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