ChemSpider 2D Image | MFCD00384947 | C20H17N3O

MFCD00384947

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID501843

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}benzamide [ACD/IUPAC Name]
4-Méthyl-N-{4-[(E)-phényldiazényl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[4-[(E)-2-phenyldiazenyl]phenyl]- [ACD/Index Name]
MFCD00384947
(4-methylphenyl)-N-[4-(phenyldiazenyl)phenyl]carboxamide
4-Methyl-N-(4-[(E)-phenyldiazenyl]phenyl)benzamide
4-Methyl-N-(4-phenylazo-phenyl)-benzamide
4-methyl-N-[4-(phenyldiazenyl)phenyl]benzamide [ACD/IUPAC Name]

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

BAS 00170678 [DBID]
CBDivE_008050 [DBID]
ZINC04018443 [DBID]
ZINC04948207 [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: 431.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±26.8 °C
Index of Refraction: 1.610
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3578.31
ACD/KOC (pH 5.5): 12170.73
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3578.30
ACD/KOC (pH 7.4): 12170.72
Polar Surface Area: 54 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 279.5±7.0 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.09659
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.807E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7485
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1260
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4693 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6945
      Log Koc:  3.842 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+008  hours   (1.177E+007 days)
    Half-Life from Model Lake : 3.082E+009  hours   (1.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000734        24.5         1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement