ChemSpider 2D Image | N-[1-(4-Hydroxybenzyl)cyclohexyl]-2-phenylacetamide | C21H25NO2

N-[1-(4-Hydroxybenzyl)cyclohexyl]-2-phenylacetamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID492969

More details:






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

Benzeneacetamide, N-[1-[(4-hydroxyphenyl)methyl]cyclohexyl]- [ACD/Index Name]
N-[1-(4-Hydroxybenzyl)cyclohexyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[1-(4-Hydroxybenzyl)cyclohexyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[1-(4-Hydroxybenzyl)cyclohexyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
N-{1-[(4-HYDROXYPHENYL)METHYL]CYCLOHEXYL}-2-PHENYLACETAMIDE
Acetamide, 2-phenyl-N-[1-(4-hydroxybenzyl)-1-cyclohexyl)-
N-[1-(4-hydroxybenzyl)cyclohexyl]-2-phenyl-acetamide
N-[1-(4-Hydroxy-benzyl)-cyclohexyl]-2-phenyl-acetamide
N-[1-[(4-HYDROXYPHENYL)METHYL]CYCLOHEXYL]-2-PHENYLACETAMIDE

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

BIM-0043681.P001 [DBID]
CBMicro_043749 [DBID]
ZINC00447864 [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: 557.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 290.9±24.3 °C
Index of Refraction: 1.603
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.90
ACD/KOC (pH 5.5): 3854.51
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 716.44
ACD/KOC (pH 7.4): 3846.68
Polar Surface Area: 49 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 280.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-009 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):  1.965
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1468  (months      )
   Biowin4 (Primary Survey Model) :   3.3406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0696
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4696
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0028 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533E+005
      Log Koc:  5.185 

 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 = 3.121 (BCF = 1321)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+010  hours   (1.091E+009 days)
    Half-Life from Model Lake : 2.857E+011  hours   (1.191E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       7.77e-005       4.28         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.45e+003 hr




                    

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