ChemSpider 2D Image | 2-((o-Nitrophenyl)azo)-p-cresol | C13H11N3O3

2-((o-Nitrophenyl)azo)-p-cresol

  • Molecular FormulaC13H11N3O3
  • Average mass257.245 Da
  • Monoisotopic mass257.080048 Da
  • ChemSpider ID10772339

  • Double-bond stereo - Double-bond stereo

More details:

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

1435-71-8 [RN]
2-((o-Nitrophenyl)azo)-p-cresol
2-Hydroxy-5-methyl-2'-nitroazobenzene
4-methyl-2-(2'-nitrophenyl)azophenol
4-METHYL-2-[(2-NITROPHENYL)AZO]PHENOL
4-Methyl-2-[(E)-(2-nitrophenyl)diazenyl]phenol [ACD/IUPAC Name]
4-Methyl-2-[(E)-(2-nitrophenyl)diazenyl]phenol [German] [ACD/IUPAC Name]
4-Méthyl-2-[(E)-(2-nitrophényl)diazényl]phénol [French] [ACD/IUPAC Name]
4-Methyl-2-[2-(2-nitrophenyl)diazenyl]phenol
p-Cresol, 2-((o-nitrophenyl)azo)-
More...

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

F2379XLC0U [DBID]
UNII:F2379XLC0U [DBID]
UNII-F2379XLC0U [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: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.97
ACD/KOC (pH 5.5): 3436.81
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 546.23
ACD/KOC (pH 7.4): 3067.63
Polar Surface Area: 91 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 196.1±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  0.9504
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-012  atm-m3/mole
   Group Method:   1.69E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2487
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1423  (months      )
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5333 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6160
      Log Koc:  3.790 

 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: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.557E+007  hours   (2.315E+006 days)
    Half-Life from Model Lake : 6.062E+008  hours   (2.526E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       9.92e-005       15.5         1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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