ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2-phenyldiazene | C13H12N2O

1-(4-Methoxyphenyl)-2-phenyldiazene

  • Molecular FormulaC13H12N2O
  • Average mass212.247 Da
  • Monoisotopic mass212.094955 Da
  • ChemSpider ID10484606

More details:

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

1-(4-Methoxyphenyl)-2-phenyldiazen [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-phenyldiazene [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-phényldiazène [French] [ACD/IUPAC Name]
Diazene, 1-(4-methoxyphenyl)-2-phenyl- [ACD/Index Name]
(4-methoxyphenyl)-phenyldiazene
(4-METHOXYPHENYL)PHENYLDIAZENE
219-250-9 [EINECS]
2396-60-3 [RN]
4-METHOXYAZOBENZENE
4-Phenylazoanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 130.3±12.9 °C
Index of Refraction: 1.560
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.05
ACD/KOC (pH 5.5): 2915.60
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.05
ACD/KOC (pH 7.4): 2915.60
Polar Surface Area: 34 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 199.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  340 deg C
    Subcooled liquid VP: 0.000228 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):  3.679
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-007  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -4.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 8.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.00848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1239 E-12 cm3/molecule-sec
      Half-Life =     1.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1391
      Log Koc:  3.143 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.72  hours   (2.905 days)
    Half-Life from Model Lake :      882.8  hours   (36.78 days)

 Removal In Wastewater Treatment:
    Total removal:              39.73  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.93  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.834           25.4         1000       
   Water     15.7            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  5.79            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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