ChemSpider 2D Image | MFCD00442086 | C14H13NO2

MFCD00442086

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID72770

More details:

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

6312-87-4 [RN]
Acetamide, N-(4-phenoxyphenyl)- [ACD/Index Name]
MFCD00442086
N-(4-Phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Phenoxyphenyl)acetamide [ACD/IUPAC Name]
N-(4-Phenoxy-phenyl)-acetamide
N-(4-Phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
3290-98-0 [RN]
AC1L2ZPC
AGN-PC-0JLSQF
More...

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

AA-504/32989002 [DBID]
BAS 02139897 [DBID]
BIM-0013400.P001 [DBID]
CBMicro_013346 [DBID]
CCRIS 7394 [DBID]
NSC40576 [DBID]
ZINC00143410 [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: 410.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.2±24.0 °C
    Index of Refraction: 1.610
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.36
    ACD/KOC (pH 5.5): 803.92
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.36
    ACD/KOC (pH 7.4): 803.94
    Polar Surface Area: 38 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 193.1±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) =  3.16
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-007  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  66.84
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4323
   Biowin6 (MITI Non-Linear Model):   0.3261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2740
 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):  0.000983 Pa (7.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0993 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4389 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.6
      Log Koc:  2.772 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.538E+006  hours   (2.724E+005 days)
    Half-Life from Model Lake : 7.132E+007  hours   (2.972E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00116         14.7         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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