ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]cyclohexanecarboxamide | C20H23NO2

N-[4-(Benzyloxy)phenyl]cyclohexanecarboxamide

  • Molecular FormulaC20H23NO2
  • Average mass309.402 Da
  • Monoisotopic mass309.172882 Da
  • ChemSpider ID624401

More details:






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

Cyclohexanecarboxamide, N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
308299-15-2 [RN]
4-(BENZYLOXY)-N-CYCLOHEXAMIDOANILINE
cyclohexyl-N-[4-(phenylmethoxy)phenyl]carboxamide
MFCD02079478
N-(4-(benzyloxy)phenyl)cyclohexanecarboxamide
N-(4-phenylmethoxyphenyl)cyclohexanecarboxamide

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

ZINC00112153 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.6±25.4 °C
Index of Refraction: 1.602
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1677.81
ACD/KOC (pH 5.5): 7077.22
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1677.89
ACD/KOC (pH 7.4): 7077.54
Polar Surface Area: 38 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 269.7±3.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  0.4257
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0704
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2428
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7624
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1928 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.545E+004
      Log Koc:  4.406 

 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 = 3.272 (BCF = 1869)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+007  hours   (8.006E+005 days)
    Half-Life from Model Lake : 2.096E+008  hours   (8.734E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.00368         6.9          1000       
   Water     7.37            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  23.7            8.1e+003     0          
     Persistence Time: 2.35e+003 hr




                    

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