ChemSpider 2D Image | p-(Phenylazo)phenol | C12H10N2O

p-(Phenylazo)phenol

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID10296254

  • Double-bond stereo - Double-bond stereo

More details:

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

p-(Phenylazo)phenol
(E)-4-Phenylazophenol
1689-82-3 [RN]
216-880-6 [EINECS]
4-(2-PHENYLDIAZEN-1-YL)PHENOL
4-(Phenylazo)phenol
4-[(E)-Phenyldiazenyl]phenol [ACD/IUPAC Name]
4-[(E)-Phenyldiazenyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-Phényldiazényl]phénol [French] [ACD/IUPAC Name]
4-hydroxyazobenzene
More...

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

957567 [DBID]
11800 [DBID]
131083_SIAL [DBID]
C.I. 11800 [DBID]
CCRIS 4693 [DBID]
NSC 3177 [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: 369.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 233.6±12.4 °C
Index of Refraction: 1.596
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.60
ACD/KOC (pH 5.5): 1778.03
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.68
ACD/KOC (pH 7.4): 1727.54
Polar Surface Area: 45 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 175.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-006  (Modified Grain method)
    MP  (exp database):  155 deg C
    BP  (exp database):  225 @ 20 mm Hg deg C
    VP  (exp database):  2.31E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.46E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.81
       log Kow used: 3.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  90 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.89 mg/L
    Wat Sol (Exper. database match) =  90.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
   Exper Database: 6.70E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.562  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6552
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2147
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  0.0382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1196 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3165
      Log Koc:  3.500 

 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: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.23E+006  hours   (5.126E+004 days)
    Half-Life from Model Lake : 1.342E+007  hours   (5.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00509         18.2         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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