ChemSpider 2D Image | DH1575000 | C7H8N2O

DH1575000

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID11461

More details:

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

210-363-9 [EINECS]
471797 [Beilstein]
613-94-5 [RN]
Benzenecarbohydrazonic acid [ACD/Index Name] [ACD/IUPAC Name]
Benzhydrazide
Benzohydrazid [German] [ACD/IUPAC Name]
Benzohydrazide [ACD/IUPAC Name]
Benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid hydrazide
Benzoic acid, hydrazide [ACD/Index Name]
More...

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

LLW11ZWZ20 [DBID]
MFCD00007596 [DBID]
12100_FLUKA [DBID]
AI3-52284 [DBID]
AIDS009021 [DBID]
AIDS-009021 [DBID]
B13071_ALDRICH [DBID]
CCRIS 1287 [DBID]
HSDB 2737 [DBID]
MFCD00006426 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      36/37 Alfa Aesar A12268
      40 Alfa Aesar A12268
      H351 Alfa Aesar A12268
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A12268
      Warning Alfa Aesar A12268
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12268
  • Gas Chromatography

    • Retention Index (Kovats):

      1437 (estimated with error: 83) NIST Spectra mainlib_231448, replib_257830

    • Retention Index (Normal Alkane):

      1205 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 613945; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 139.7±23.2 °C
Index of Refraction: 1.574
Molar Refractivity: 38.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.29
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.28
Polar Surface Area: 59 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 115.3±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) =  0.37
    Log Kow (Exper. database match) =  0.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-005  (Modified Grain method)
    MP  (exp database):  115 deg C
    Subcooled liquid VP: 0.000549 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):  2928
       log Kow used: 0.19 (expkow database)
       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 :   9.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (exp database)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0732 Pa (0.000549 mm Hg)
  Log Koa (Koawin est  ): 9.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.0744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2775 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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: 0.19 (expkow database)

 Volatilization from Water:
    Henry LC:  9.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.386E+007  hours   (3.077E+006 days)
    Half-Life from Model Lake : 8.057E+008  hours   (3.357E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000216        35.3         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

Click to predict properties on the Chemicalize site


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