ChemSpider 2D Image | 1,2-Diphenylhydrazine | C12H12N2

1,2-Diphenylhydrazine

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID28962

More details:






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

1,2-Diphenylhydrazine [ACD/IUPAC Name]
1,2-Diphenylhydrazin [German] [ACD/IUPAC Name]
1,2-Diphénylhydrazine [French] [ACD/IUPAC Name]
1,2-Diphenylhydrazine (9CI)
122-66-7 [RN]
1G3CS09TUK
204-563-5 [EINECS]
Hydrazine, 1,2-diphenyl- [ACD/Index Name]
Hydrazobenzen
hydrazobenzene
More...

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

126721_ALDRICH [DBID]
442232U_SUPELCO [DBID]
AI3-15365 [DBID]
AIDS019536 [DBID]
AIDS-019536 [DBID]
BRN 0639793 [DBID]
CCRIS 337 [DBID]
HSDB 2882 [DBID]
NCGC00091240-01 [DBID]
NCI-C01854 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-22-50/53 Alfa Aesar A18037
      53-45-60-61 Alfa Aesar A18037
      9 Alfa Aesar A18037
      Danger Alfa Aesar A18037
      Danger Biosynth W-108426
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A18037
      GHS07; GHS08; GHS09 Biosynth W-108426
      H302; H350; H410 Biosynth W-108426
      H350-H400-H410-H302 Alfa Aesar A18037
      P201; P273; P308+P313; P501 Biosynth W-108426
      P281-P273-P301+P312-P308+P313-P405-P501a Alfa Aesar A18037
      Safety glasses, gloves, good ventilation. Handle asa possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A18037
    • Target Organs:

      Intermediates TargetMol T0605
    • Bio Activity:

      Others TargetMol T0605
  • Gas Chromatography
    • Retention Index (Kovats):

      1764 (estimated with error: 83) NIST Spectra mainlib_133906, replib_63066, replib_59534
    • Retention Index (Lee):

      275.43 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 122667; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      276.42 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 122667; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1609.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 122667; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 229.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 87.7±14.9 °C
Index of Refraction: 1.700
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.31
ACD/KOC (pH 5.5): 824.23
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.58
ACD/KOC (pH 7.4): 826.90
Polar Surface Area: 24 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 156.2±3.0 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) =  3.06
    Log Kow (Exper. database match) =  2.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  309 deg C
    VP  (exp database):  4.36E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00487 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):  161.9
       log Kow used: 2.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  221 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  676.04 mg/L
    Wat Sol (Exper. database match) =  221.00
       Exper. Ref:  KUHNE,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (exp database)
  Log Kaw used:  -6.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9160
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   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):  0.649 Pa (0.00487 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-006 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3159 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3481
      Log Koc:  3.542 

 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 = 1.564 (BCF = 36.63)
       log Kow used: 2.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+005  hours   (7543 days)
    Half-Life from Model Lake : 1.975E+006  hours   (8.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0615          3.01         1000       
   Water     18.8            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.281           3.24e+003    0          
     Persistence Time: 678 hr




                    

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