ChemSpider 2D Image | MFCD00233166 | C10H20N2

MFCD00233166

  • Molecular FormulaC10H20N2
  • Average mass168.279 Da
  • Monoisotopic mass168.162643 Da
  • ChemSpider ID124500

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-N,N'-Bis(2-methyl-2-propanyl)-1,2-ethandiimin [German] [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2-methyl-2-propanyl)-1,2-ethanediimine [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2-méthyl-2-propanyl)-1,2-éthanediimine [French] [ACD/IUPAC Name]
2-Propanamine, N,N'-(1E,2E)-1,2-ethanediylidenebis[2-methyl- [ACD/Index Name]
MFCD00233166
N,N'-(1E,2E)-Ethane-1,2-diylidenebis(2-methylpropan-2-amine)
1,2-bis(t-butylimino)ethane
1,2-Bis(tert-butylimino)ethane
1,2-Di(N-tert-butylimino)ethane
1,4-Diazabutadiene, 1,4-di-tert-butyl-
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 225.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 81.4±23.4 °C
Index of Refraction: 1.438
Molar Refractivity: 54.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 25.40
ACD/KOC (pH 5.5): 226.83
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 114.33
ACD/KOC (pH 7.4): 1020.92
Polar Surface Area: 25 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 24.7±7.0 dyne/cm
Molar Volume: 208.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.816  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  594.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -1.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6415
 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):  98.9 Pa (0.742 mm Hg)
  Log Koa (Koawin est  ): 3.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-008 
       Octanol/air (Koa) model:  6.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-006 
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  4.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7761 E-12 cm3/molecule-sec
      Half-Life =     1.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2467
      Log Koc:  3.392 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00232 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.651  hours
    Half-Life from Model Lake :      126.8  hours   (5.283 days)

 Removal In Wastewater Treatment:
    Total removal:              49.28  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               47.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.1            44.4         1000       
   Water     42.7            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  0.279           8.1e+003     0          
     Persistence Time: 199 hr

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