ChemSpider 2D Image | 4-Chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide | C15H19ClN2O2

4-Chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide

  • Molecular FormulaC15H19ClN2O2
  • Average mass294.777 Da
  • Monoisotopic mass294.113495 Da
  • ChemSpider ID2257972

More details:

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

4-Chlor-N-[2-(cyclohexylamino)-2-oxoethyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[2-(cyclohexylamino)-2-oxoéthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]- [ACD/Index Name]
2-[(4-chlorophenyl)carbonylamino]-N-cyclohexylacetamide
2-[(4-CHLOROPHENYL)FORMAMIDO]-N-CYCLOHEXYLACETAMIDE
4-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide (non-preferred name)
4-Chloro-N-cyclohexylcarbamoylmethyl-benzamide

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

ZINC04839423 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±28.2 °C
Index of Refraction: 1.570
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.99
ACD/KOC (pH 5.5): 470.23
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.99
ACD/KOC (pH 7.4): 470.23
Polar Surface Area: 58 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 240.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  80.93
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2098.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.956E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.8993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2327  (months      )
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2880
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6183
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  0.0338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2213 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.1
      Log Koc:  2.796 

 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 = 1.294 (BCF = 19.67)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+007  hours   (6.061E+005 days)
    Half-Life from Model Lake : 1.587E+008  hours   (6.612E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0233          7.5          1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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