ChemSpider 2D Image | N-(2-Phenoxyethyl)cyclohexanecarboxamide | C15H21NO2

N-(2-Phenoxyethyl)cyclohexanecarboxamide

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID1718730

More details:






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

Cyclohexanecarboxamide, N-(2-phenoxyethyl)- [ACD/Index Name]
N-(2-Phenoxyethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-Phenoxyethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-Phénoxyéthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
296273-93-3 [RN]
AC1M59XV
AGN-PC-0KEHXS
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1313977
cyclohexanecarboxamide, N-(2-phenoxyethyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/05987017 [DBID]
Enamine_005776 [DBID]
ZINC03002774 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.5±22.9 °C
Index of Refraction: 1.529
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.88
ACD/KOC (pH 5.5): 843.13
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.88
ACD/KOC (pH 7.4): 843.13
Polar Surface Area: 38 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 231.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-007  (Modified Grain method)
    Subcooled liquid VP: 6.5E-006 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):  36.76
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0999
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5492
   Biowin6 (MITI Non-Linear Model):   0.5266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3214
 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):  0.000867 Pa (6.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.0479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8159 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5702
      Log Koc:  3.756 

 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 = 1.846 (BCF = 70.07)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.597E+006  hours   (1.499E+005 days)
    Half-Life from Model Lake : 3.924E+007  hours   (1.635E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00218         4.09         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.557           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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