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ChemSpider 2D Image | 27AIV78QFG | C6H12N2

27AIV78QFG

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID147369

More details:

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

1,2-Diallylhydrazin [German] [ACD/IUPAC Name]
1,2-Diallylhydrazine [ACD/IUPAC Name]
1,2-Diallylhydrazine [French] [ACD/IUPAC Name]
26072-79-7 [RN]
27AIV78QFG
Hydrazine, 1,2-di-2-propen-1-yl- [ACD/Index Name]
1,2-di(prop-2-enyl)hydrazine
31385-10-1 [RN]
UNII:27AIV78QFG
UNII-27AIV78QFG

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

Density: 0.8±0.1 g/cm3
Boiling Point: 136.6±29.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 26.0±19.4 °C
Index of Refraction: 1.451
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.66
Polar Surface Area: 24 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.102e+004
       log Kow used: 1.16 (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 :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.469
      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)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 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):  373 Pa (2.8 mm Hg)
  Log Koa (Koawin est  ): 6.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-009 
       Octanol/air (Koa) model:  7.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-007 
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  5.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9724 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 4.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286
      Log Koc:  2.456 

 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 = 0.190 (BCF = 1.549)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5169  hours   (215.4 days)
    Half-Life from Model Lake : 5.647E+004  hours   (2353 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.18         1000       
   Water     42              360          1000       
   Soil      57.8            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 371 hr

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