ChemSpider 2D Image | N-Cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethoxy]benzamide | C21H30N2O3

N-Cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethoxy]benzamide

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID1007464

More details:

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

benzamide, N-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethoxy]-
N-Cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethoxy]benzamide
686280-90-0 [RN]
N-cyclohexyl-2-[4-(N-cyclohexylcarbamoyl)phenoxy]acetamide

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

ZINC00956122 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 619.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.6±29.6 °C
Index of Refraction: 1.559
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.80
ACD/KOC (pH 5.5): 1882.56
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.80
ACD/KOC (pH 7.4): 1882.56
Polar Surface Area: 67 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 313.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-010 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):  0.4531
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1291
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2404  (months      )
   Biowin4 (Primary Survey Model) :   3.8185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5986
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0736 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1202
      Log Koc:  3.080 

 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 = 2.983 (BCF = 961.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+008  hours   (1.297E+007 days)
    Half-Life from Model Lake : 3.397E+009  hours   (1.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0335          3.51         1000       
   Water     8.37            1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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