ChemSpider 2D Image | 3-Chloro-N-cyclohexyl-N-methylbenzamide | C14H18ClNO

3-Chloro-N-cyclohexyl-N-methylbenzamide

  • Molecular FormulaC14H18ClNO
  • Average mass251.752 Da
  • Monoisotopic mass251.107697 Da
  • ChemSpider ID698847

More details:

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

3-Chlor-N-cyclohexyl-N-methylbenzamid [German] [ACD/IUPAC Name]
3-Chloro-N-cyclohexyl-N-methylbenzamide [ACD/IUPAC Name]
3-Chloro-N-cyclohexyl-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-cyclohexyl-N-methyl- [ACD/Index Name]
330468-98-9 [RN]
3-Chloro-N-cyclohexyl-N-methyl-benzamide
MFCD01214037 [MDL number]

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

ZINC00029707 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56814
      36/37/38 Alfa Aesar H56814
      H315-H319-H335 Alfa Aesar H56814
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56814
      Warning Alfa Aesar H56814

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±23.2 °C
Index of Refraction: 1.561
Molar Refractivity: 70.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.57
ACD/KOC (pH 5.5): 1699.00
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.57
ACD/KOC (pH 7.4): 1699.00
Polar Surface Area: 20 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 217.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-006  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  17.93
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1560
 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):  0.0108 Pa (8.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00992 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2346 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.2
      Log Koc:  2.828 

 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 = 2.105 (BCF = 127.3)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.451E+004  hours   (2688 days)
    Half-Life from Model Lake : 7.039E+005  hours   (2.933E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0775          7.29         1000       
   Water     13.1            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement