ChemSpider 2D Image | Heptanehydrazide | C7H16N2O

Heptanehydrazide

  • Molecular FormulaC7H16N2O
  • Average mass144.215 Da
  • Monoisotopic mass144.126266 Da
  • ChemSpider ID209691

More details:

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

22371-32-0 [RN]
Heptanehydrazide [ACD/IUPAC Name]
Heptanehydrazide [French] [ACD/IUPAC Name]
Heptanhydrazid [German] [ACD/IUPAC Name]
Heptanoic acid hydrazide
Heptanoic acid, hydrazide [ACD/Index Name]
[22371-32-0] [RN]
25452-29-3 [RN]
AC1Q5PVZ
HEPTANO HYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00464179 [DBID]
NSC45888 [DBID]
ZINC01677674 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 287.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 127.6±18.7 °C
    Index of Refraction: 1.454
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.57
    ACD/KOC (pH 5.5): 68.22
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 68.64
    Polar Surface Area: 55 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 153.7±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) =  0.93
    Log Kow (Exper. database match) =  0.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  1.193e+004
       log Kow used: 0.97 (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 :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (exp database)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 9.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  0.00029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9842 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.8
      Log Koc:  2.369 

 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: 0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.643E+006  hours   (1.518E+005 days)
    Half-Life from Model Lake : 3.974E+007  hours   (1.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00433         17.1         1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

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