ChemSpider 2D Image | 2-(4-Biphenylyloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide | C22H25NO2

2-(4-Biphenylyloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID839244

More details:






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

2-(4-Biphenylyloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Biphenylyloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide [ACD/IUPAC Name]
2-(4-Biphénylyloxy)-N-[2-(1-cyclohexén-1-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-([1,1'-biphenyl]-4-yloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
2-([1,1'-biphenyl]-4-yloxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide
2-(biphenyl-4-yloxy)-N-(2-cyclohex-1-en-1-ylethyl)acetamide
2-(Biphenyl-4-yloxy)-N-(2-cyclohex-1-enyl-ethyl)-acetamide
2-(biphenyl-4-yloxy)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
651018-40-5 [RN]
AC1LJ61K
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 561.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3794.01
ACD/KOC (pH 5.5): 12691.49
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3794.01
ACD/KOC (pH 7.4): 12691.49
Polar Surface Area: 38 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 307.9±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-011  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  0.06124
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.506E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0580
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.1672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6701
 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):  1.27E-006 Pa (9.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  28.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4056 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.892E+005
      Log Koc:  5.590 

 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 = 3.892 (BCF = 7791)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.585E+006  hours   (2.327E+005 days)
    Half-Life from Model Lake : 6.093E+007  hours   (2.539E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00865         0.486        1000       
   Water     4.2             900          1000       
   Soil      37.5            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 2.47e+003 hr




                    

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