Found 806 results

Search term: MF = 'C_{26}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | MFCD00187654 | C26H20N2O3

MFCD00187654

  • Molecular FormulaC26H20N2O3
  • Average mass408.449 Da
  • Monoisotopic mass408.147400 Da
  • ChemSpider ID856350

More details:

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

Benzamide, N,N'-(oxydi-4,1-phenylene)bis- [ACD/Index Name]
MFCD00187654
N,N'-(Oxydi-4,1-phenylen)dibenzamid [German] [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phenylene)dibenzamide [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phénylène)dibenzamide [French] [ACD/IUPAC Name]
N-{4-[4-(benzoylamino)phenoxy]phenyl}benzamide
35696-16-3 [RN]
benzamide, N,N'-[oxybis(4,1-phenylene)]bis-
N,N'-(oxydibenzene-4,1-diyl)dibenzamide
N,N'-[oxybis(4,1-phenylene)]dibenzamide
More...

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

A1679/0071676 [DBID]
BAS 00107213 [DBID]
ZINC00639052 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 461.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±24.6 °C
    Index of Refraction: 1.693
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1535.72
    ACD/KOC (pH 5.5): 6642.84
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1535.78
    ACD/KOC (pH 7.4): 6643.10
    Polar Surface Area: 67 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 317.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  0.05862
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -12.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3615
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.7562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4030
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3880 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.401E+004
      Log Koc:  4.869 

 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 = 3.507 (BCF = 3211)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+011  hours   (5.136E+009 days)
    Half-Life from Model Lake : 1.345E+012  hours   (5.603E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0302          9.04         1000       
   Water     4.55            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  36.1            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement