ChemSpider 2D Image | N-(BENZOYLOXY)-N-METHYL-4-AMINOAZOBENZENE | C20H17N3O2

N-(BENZOYLOXY)-N-METHYL-4-AMINOAZOBENZENE

  • Molecular FormulaC20H17N3O2
  • Average mass331.368 Da
  • Monoisotopic mass331.132080 Da
  • ChemSpider ID72437

  • Double-bond stereo - Double-bond stereo

More details:

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

N-Benzoyloxy-N-methyl-4-aminoazobenzene
[(Methyl{4-[(E)-phenyldiazenyl]phenyl}amino)oxy](phenyl)methanon [German] [ACD/IUPAC Name]
[(Methyl{4-[(E)-phenyldiazenyl]phenyl}amino)oxy](phenyl)methanone [ACD/IUPAC Name]
[(Méthyl{4-[(E)-phényldiazényl]phényl}amino)oxy](phényl)méthanone [French] [ACD/IUPAC Name]
6098-46-0 [RN]
Methanone, [[methyl[4-[(E)-2-phenyldiazenyl]phenyl]amino]oxy]phenyl- [ACD/Index Name]
Methyl[4-(2-phenyldiazenyl)phenyl]azanyl benzoate
N-(BENZOYLOXY)-N-METHYL-4-AMINOAZOBENZENE
6266-81-5 [RN]
Benzenamine, N-(benzoyloxy)-N-methyl-4-(phenylazo)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O0CK37YF3A [DBID]
BRN 1844284 [DBID]
CCRIS 803 [DBID]
UNII:O0CK37YF3A [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: 487.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±29.3 °C
Index of Refraction: 1.595
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2759.95
ACD/KOC (pH 5.5): 10106.31
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2759.95
ACD/KOC (pH 7.4): 10106.31
Polar Surface Area: 54 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 292.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 6.37E-007 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):  0.1505
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6041
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2105  (months      )
   Biowin4 (Primary Survey Model) :   3.3266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  8.49E-005 Pa (6.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7353 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9823
      Log Koc:  3.992 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.876E+005  hours   (1.615E+004 days)
    Half-Life from Model Lake : 4.228E+006  hours   (1.762E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0248          29.4         1000       
   Water     6.19            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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