ChemSpider 2D Image | Diisopropylidenehydrazine | C6H12N2

Diisopropylidenehydrazine

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID71417

More details:






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

211-009-6 [EINECS]
2-Propanone, 2-(1-methylethylidene)hydrazone [ACD/Index Name]
627-70-3 [RN]
Acetone isopropylidenehydrazone
Diisopropylidenehydrazine [ACD/IUPAC Name]
Diisopropylidènehydrazine [French] [ACD/IUPAC Name]
Diisopropylidenhydrazin [German] [ACD/IUPAC Name]
dipropan-2-ylidenehydrazine
2-PROPANONE, (1-METHYLETHYLIDENE)HYDRAZONE
4-01-00-03207 [Beilstein]
More...

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

273155_ALDRICH [DBID]
AI3-27679 [DBID]
BRN 0956583 [DBID]
NSC 170328 [DBID]
NSC 52680 [DBID]
NSC170328 [DBID]
NSC52680 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 133.0±0.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 35.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 25 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 23.2±7.0 dyne/cm
Molar Volume: 134.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12.5 deg C
    BP  (exp database):  133 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.19
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -0.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.3464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  1.08E+003 Pa (8.07 mm Hg)
  Log Koa (Koawin est  ): 4.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  7.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  5.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6691 E-12 cm3/molecule-sec
      Half-Life =    15.985 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 2.658 (BCF = 454.8)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0184 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.114  hours
    Half-Life from Model Lake :        101  hours   (4.207 days)

 Removal In Wastewater Treatment:
    Total removal:              91.00  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    31.96  percent
    Total to Air:               58.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.5            384          1000       
   Water     16              360          1000       
   Soil      67              720          1000       
   Sediment  4.49            3.24e+003    0          
     Persistence Time: 385 hr




                    

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