ChemSpider 2D Image | Oxanilide | C14H12N2O2

Oxanilide

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID62499

More details:






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

620-81-5 [RN]
Ethanediamide, N1,N2-diphenyl- [ACD/Index Name]
MFCD00041758 [MDL number]
N,N'-Diphenylethandiamid [German] [ACD/IUPAC Name]
N,N'-Diphenylethanediamide [ACD/IUPAC Name]
N,N'-Diphényléthanediamide [French] [ACD/IUPAC Name]
Oxanilide
"N,N`-DIPHENYLETHANEDIAMIDE"
[620-81-5]
210-653-5 [EINECS]
More...

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

AI3-00844 [DBID]
AIDS019194 [DBID]
AIDS-019194 [DBID]
BRN 1645104 [DBID]
NSC 4183 [DBID]
NSC4183 [DBID]
ZINC01555430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.17
ACD/KOC (pH 5.5): 330.14
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.17
ACD/KOC (pH 7.4): 330.05
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 183.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    MP  (exp database):  254 deg C
    Subcooled liquid VP: 6.07E-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):  451.7
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -9.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3096
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3328
   Biowin6 (MITI Non-Linear Model):   0.1920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8176
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3159 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 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 = 0.898 (BCF = 7.913)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.797E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00335         3.01         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0927          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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