ChemSpider 2D Image | 909531 | C12H10N2O

909531

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID6577

More details:






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

201-663-0 [EINECS]
86-30-6 [RN]
909531
Benzenamine, N-nitroso-N-phenyl- [ACD/Index Name]
Diphenylnitrosamin [German]
DIPHENYLNITROSAMINE
Diphenylnitrosoamine
JJ9800000
MFCD00019920
N-Nitrosodiphenylamine
More...

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

AP2V89J1DA [DBID]
48553_SUPELCO [DBID]
73900_FLUKA [DBID]
AI3-00698 [DBID]
BRN 0909531 [DBID]
C14742 [DBID]
CCRIS 464 [DBID]
HSDB 2875 [DBID]
NCGC00091777-01 [DBID]
NCI-C02880 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange to brown solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Combustible. Incompatible with oxidising agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 3850 mg kg-1, UNR-RAT LD50 3000 mg kg-1, IPR-MUS LD50 1000 mg kg-1, ORL-RAT LD50 2500 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1826 (estimated with error: 83) NIST Spectra mainlib_229097, replib_55836, replib_256453
      1865 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 210 C; CAS no: 86306; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Gough, T.A.; Webb, K.S., The Trace Detection of Some Non-Volatile Nitrosamines by Combined Gas Chromatography and Mass Spectrometry, J. Chromatogr., 95, 1974, 59-63.) NIST Spectra nist ri
    • Retention Index (Lee):

      274.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 86306; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 346.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.4±20.4 °C
Index of Refraction: 1.582
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.58
ACD/KOC (pH 5.5): 1062.16
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.58
ACD/KOC (pH 7.4): 1062.16
Polar Surface Area: 33 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 181.5±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
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-005  (Modified Grain method)
    MP  (exp database):  66.5 deg C
    Subcooled liquid VP: 0.000171 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):  94.85
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.219 mg/L
    Wat Sol (Exper. database match) =  35.00
       Exper. Ref:  BANERJEE,S ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3849
   Biowin2 (Non-Linear Model)     :   0.6303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 7.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  6.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.000536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8330 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6154
      Log Koc:  3.789 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      682.7  hours   (28.45 days)
    Half-Life from Model Lake :       7566  hours   (315.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.406           10.3         1000       
   Water     18.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.575           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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