ChemSpider 2D Image | 3,3,4,4-Tetramethyl-3,4-dihydro-1,2-diazete | C6H12N2

3,3,4,4-Tetramethyl-3,4-dihydro-1,2-diazete

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID126270

More details:

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

1,2-Diazete, 3,4-dihydro-3,3,4,4-tetramethyl- [ACD/Index Name]
3,3,4,4-Tetramethyl-3,4-dihydro-1,2-diazet [German] [ACD/IUPAC Name]
3,3,4,4-Tetramethyl-3,4-dihydro-1,2-diazete [ACD/IUPAC Name]
3,3,4,4-Tétraméthyl-3,4-dihydro-1,2-diazète [French] [ACD/IUPAC Name]
1,2-Diazete,3,4-dihydro-3,3,4,4-tetramethyl-
3,4-Dihydro-3,3,4,4-tetramethyl-1,2-diazete
54166-22-2 [RN]
Tetramethyldiazetine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 91.6±7.0 °C at 760 mmHg
Vapour Pressure: 60.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 0.0±19.0 °C
Index of Refraction: 1.495
Molar Refractivity: 34.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 94.16
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 94.16
Polar Surface Area: 25 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 28.6±7.0 dyne/cm
Molar Volume: 116.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.25
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0845
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2267  (months      )
   Biowin4 (Primary Survey Model) :   3.3262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  1.39E+003 Pa (10.4 mm Hg)
  Log Koa (Koawin est  ): 5.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  3.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-008 
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  3.08E-006 

 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): 1.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.17
      Log Koc:  1.434 

 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 = 1.847 (BCF = 70.27)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.025  hours
    Half-Life from Model Lake :      121.8  hours   (5.075 days)

 Removal In Wastewater Treatment:
    Total removal:              20.57  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.64  percent
    Total to Air:               11.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.91            384          1000       
   Water     10              1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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