ChemSpider 2D Image | 2-[(4'-Methyl-4-biphenylyl)oxy]-N-(3-methylphenyl)acetamide | C22H21NO2

2-[(4'-Methyl-4-biphenylyl)oxy]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC22H21NO2
  • Average mass331.408 Da
  • Monoisotopic mass331.157227 Da
  • ChemSpider ID628567

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

2-[(4'-Methyl-4-biphenylyl)oxy]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4'-Methyl-4-biphenylyl)oxy]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4'-Méthyl-4-biphénylyl)oxy]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4'-Methylbiphenyl-4-yl)oxy]-N-(3-methylphenyl)acetamide
Acetamide, 2-[(4'-methyl[1,1'-biphenyl]-4-yl)oxy]-N-(3-methylphenyl)- [ACD/Index Name]
2-[(4'-methyl[1,1'-biphenyl]-4-yl)oxy]-N-(3-methylphenyl)acetamide
303032-03-3 [RN]
6150-05-6 [RN]
AC1LEYMS
AGN-PC-0JVF8K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031302.P001 [DBID]
CBMicro_031150 [DBID]
MixCom6_001454 [DBID]
ZINC00121353 [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: 553.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.5±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3458.15
    ACD/KOC (pH 5.5): 11876.73
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3458.18
    ACD/KOC (pH 7.4): 11876.84
    Polar Surface Area: 38 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 288.7±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-011  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.1114
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0412
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2790
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4165
 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):  9.23E-007 Pa (6.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4744 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.675E+004
      Log Koc:  4.824 

 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 = 3.679 (BCF = 4776)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.022E+007  hours   (2.509E+006 days)
    Half-Life from Model Lake : 6.569E+008  hours   (2.737E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00823         4.55         1000       
   Water     3.45            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

    Click to predict properties on the Chemicalize site


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