ChemSpider 2D Image | 4-Nitrosodiphenylamine | C12H10N2O

4-Nitrosodiphenylamine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID8721

More details:

Featured data source
The Merck Index Online

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

156-10-5 [RN]
205-848-7 [EINECS]
4-Nitrosodiphenylamine
4-Nitroso-N-phenylanilin [German] [ACD/IUPAC Name]
4-Nitroso-N-phenylaniline [ACD/IUPAC Name]
4-Nitroso-N-phénylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-nitroso-N-phenyl- [ACD/Index Name]
(4-nitrosophenyl)phenylamine
(4-nitrosophenyl)-phenyl-amine
(4-Nitroso-phenyl)-phenyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F7052989CV [DBID]
232920_ALDRICH [DBID]
BRN 1952651 [DBID]
CCRIS 465 [DBID]
HSDB 2876 [DBID]
MFCD00002062 [DBID]
NCGC00091332-01 [DBID]
NCI-C02244 [DBID]
NSC 5041 [DBID]
NSC5041 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 356.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.5±23.2 °C
Index of Refraction: 1.596
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.70
ACD/KOC (pH 5.5): 869.83
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.70
ACD/KOC (pH 7.4): 869.83
Polar Surface Area: 41 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000191  (Modified Grain method)
    MP  (exp database):  143 deg C
    BP  (exp database):  292 deg C
    Subcooled liquid VP: 0.00298 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):  89.17
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.587E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.5215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.397 Pa (0.00298 mm Hg)
  Log Koa (Koawin est  ): 9.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-006 
       Octanol/air (Koa) model:  0.000789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000273 
       Mackay model           :  0.000604 
       Octanol/air (Koa) model:  0.0594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5906
      Log Koc:  3.771 

 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 = 1.734 (BCF = 54.23)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.494E+004  hours   (3123 days)
    Half-Life from Model Lake : 8.176E+005  hours   (3.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0343          1.28         1000       
   Water     16.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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