ChemSpider 2D Image | 2-(2-Hydroxy-2-methylpropyl)-5-methylhexanehydrazide | C11H24N2O2

2-(2-Hydroxy-2-methylpropyl)-5-methylhexanehydrazide

  • Molecular FormulaC11H24N2O2
  • Average mass216.320 Da
  • Monoisotopic mass216.183777 Da
  • ChemSpider ID2501300

More details:

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

2-(2-Hydroxy-2-methylpropyl)-5-methylhexanehydrazide [ACD/IUPAC Name]
2-(2-Hydroxy-2-méthylpropyl)-5-méthylhexanehydrazide [French] [ACD/IUPAC Name]
2-(2-Hydroxy-2-methylpropyl)-5-methylhexanhydrazid [German] [ACD/IUPAC Name]
Hexanoic acid, 2-(2-hydroxy-2-methylpropyl)-5-methyl-, hydrazide [ACD/Index Name]
300702-75-4 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 385.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±6.0 kJ/mol
    Flash Point: 187.2±23.2 °C
    Index of Refraction: 1.477
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.20
    ACD/KOC (pH 5.5): 113.05
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.23
    ACD/KOC (pH 7.4): 113.74
    Polar Surface Area: 75 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 218.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.85E-006 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):  3594
       log Kow used: 1.17 (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 :   2.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4606
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1882
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0702
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 13.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3310 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.07
      Log Koc:  1.887 

 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 = 0.202 (BCF = 1.593)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.932E+010  hours   (1.638E+009 days)
    Half-Life from Model Lake :  4.29E+011  hours   (1.787E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.13e-007       8.19         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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