ChemSpider 2D Image | AJ2900000 | C8H10N2O

AJ2900000

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID7951

More details:






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

(1Z)-N-Phenylethanehydrazonic acid [ACD/IUPAC Name]
(1Z)-N-Phenylethanhydrazonsäure [German] [ACD/IUPAC Name]
114-83-0 [RN]
1-Acetyl-2-phenylhydrazine
204-055-3 [EINECS]
Acetic acid, 2-phenylhydrazide [ACD/Index Name]
acetylphenylhydrazine
Acide (1Z)-N-phényléthanehydrazonique [French] [ACD/IUPAC Name]
AJ2900000
Ethanehydrazonic acid, N-phenyl-, (1Z)- [ACD/Index Name]
More...

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

C818L19FMP [DBID]
PubChem Substance ID 24898235 [DBID]
A4626_SIGMA [DBID]
AI3-01560 [DBID]
BRN 0742880 [DBID]
CCRIS 4569 [DBID]
HSDB 7235 [DBID]
NCGC00090860-01 [DBID]
NSC 2064 [DBID]
NSC2064 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      130 °C TCI A0107
      128-131 °C Alfa Aesar
      127-130 °C Merck Millipore 3444, 820561
      129.5 °C Jean-Claude Bradley Open Melting Point Dataset 20333
      130 °C Jean-Claude Bradley Open Melting Point Dataset 7900
      128-131 °C (Literature) Alfa Aesar A14446
      128-131 °C Parchem – fine & specialty chemicals 92253
      128-131 °C Sigma-Aldrich SIGMA-A4626
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A14446
      26-36/37 Alfa Aesar A14446
      26-36/37-60 Alfa Aesar A14446
      6.1 Alfa Aesar A14446
      Danger Alfa Aesar A14446
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14446
      H301-H315-H319-H335 Alfa Aesar A14446
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A14446
  • Gas Chromatography
    • Retention Index (Kovats):

      1492 (estimated with error: 83) NIST Spectra mainlib_291189, replib_75350, replib_231839
    • Retention Index (Normal Alkane):

      1906 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 114830; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Korany, K.; Mednyanszky, Zs.; Amtmann, M., Preliminary results of a recognition method visualizing the aroma and fragrance features, Acta Aliment., 29(2), 2000, 187-198.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 214.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 87.8±20.0 °C
Index of Refraction: 1.587
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.97
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.99
Polar Surface Area: 41 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 131.3±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-005  (Modified Grain method)
    MP  (exp database):  128-131 deg C
    Subcooled liquid VP: 0.000471 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):  1.78e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -8.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.0628 Pa (0.000471 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-005 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2600 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.29
      Log Koc:  1.847 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+007  hours   (1.159E+006 days)
    Half-Life from Model Lake : 3.034E+008  hours   (1.264E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000591        5.32         1000       
   Water     36.4            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 597 hr




                    

Click to predict properties on the Chemicalize site






Advertisement