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Search term: MF = 'C_{21}H_{19}NO_{2}'
ChemSpider 2D Image | N-[4-(3-Methylphenoxy)phenyl]-2-phenylacetamide | C21H19NO2

N-[4-(3-Methylphenoxy)phenyl]-2-phenylacetamide

  • Molecular FormulaC21H19NO2
  • Average mass317.381 Da
  • Monoisotopic mass317.141571 Da
  • ChemSpider ID707382

More details:

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

Benzeneacetamide, N-[4-(3-methylphenoxy)phenyl]- [ACD/Index Name]
N-[4-(3-Methylphenoxy)phenyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[4-(3-Methylphenoxy)phenyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[4-(3-Méthylphénoxy)phényl]-2-phénylacétamide [French] [ACD/IUPAC Name]
2-Phenyl-N-(4-m-tolyloxy-phenyl)-acetamide
432525-61-6 [RN]
AC1LFSP4
AGN-PC-0JWDG1
AKOS003286639
MCULE-5549871900
More...

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

AK-918/40762154 [DBID]
ZINC00318956 [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: 521.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 269.0±28.2 °C
    Index of Refraction: 1.632
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 970.53
    ACD/KOC (pH 5.5): 4782.96
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 970.55
    ACD/KOC (pH 7.4): 4783.09
    Polar Surface Area: 38 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 270.1±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  0.2322
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.791E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1759
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1824
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0697
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9433 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.037E+004
      Log Koc:  4.606 

 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 = 3.467 (BCF = 2928)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.692E+007  hours   (3.622E+006 days)
    Half-Life from Model Lake : 9.482E+008  hours   (3.951E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00248         8.3          1000       
   Water     5.97            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  32              8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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