ChemSpider 2D Image | [(2E)-1,4,4-Trimethyl-2-tetrazenyl]methanimine | C4H11N5

[(2E)-1,4,4-Trimethyl-2-tetrazenyl]methanimine

  • Molecular FormulaC4H11N5
  • Average mass129.164 Da
  • Monoisotopic mass129.101440 Da
  • ChemSpider ID20122856
  • Double-bond stereo - Double-bond stereo


More details:






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

[(2E)-1,4,4-Trimethyl-2-tetrazenyl]methanimine
1-[(2E)-1,4,4-Trimethyl-2-tetraazen-1-yl]methanimin [German] [ACD/IUPAC Name]
1-[(2E)-1,4,4-Trimethyl-2-tetraazen-1-yl]methanimine [ACD/IUPAC Name]
1-[(2E)-1,4,4-Triméthyl-2-tétraazén-1-yl]méthanimine [French] [ACD/IUPAC Name]
Methanimine, 1-(1,4,4-trimethyl-2-tetrazenyl)-
Methanimine, 1-[(2E)-1,4,4-trimethyl-2-tetrazen-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 133.2±23.0 °C at 760 mmHg
Vapour Pressure: 8.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 34.4±22.6 °C
Index of Refraction: 1.508
Molar Refractivity: 36.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 121.9±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.749  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.419e+004
       log Kow used: 0.51 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.723E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -7.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2784
   Biowin6 (MITI Non-Linear Model):   0.2236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  90.8 Pa (0.681 mm Hg)
  Log Koa (Koawin est  ): 8.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-008 
       Octanol/air (Koa) model:  3.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-006 
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8364 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.56
      Log Koc:  1.313 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+006  hours   (4.715E+004 days)
    Half-Life from Model Lake : 1.235E+007  hours   (5.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0135          11.8         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 586 hr




                    

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