ChemSpider 2D Image | 2,3-Dimethyl-2,3-butanediamine | C6H16N2

2,3-Dimethyl-2,3-butanediamine

  • Molecular FormulaC6H16N2
  • Average mass116.205 Da
  • Monoisotopic mass116.131348 Da
  • ChemSpider ID109987

More details:






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

2,3-Dimethyl-2,3-butanediamine [ACD/IUPAC Name]
1,1,2,2-tetramethylethylenediamine
2,3-Butanediamine, 2,3-dimethyl- [ACD/Index Name]
2,3-Diamino-2,3-dimethylbutane
2,3-Dimethyl-2,3-butandiamin [German] [ACD/IUPAC Name]
2,3-Diméthyl-2,3-butanediamine [French] [ACD/IUPAC Name]
tetramethylethylendiamine
tetramethylethylenediamine
2,3-dimethylbutane-2,3-diamine
2,3-Dimethyl-butane-2,3-diamine
More...

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

AIDS060597 [DBID]
AIDS-060597 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 157.2±8.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 43.4±20.4 °C
Index of Refraction: 1.458
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 135.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.27e+005
       log Kow used: 0.12 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.599E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6320
   Biowin2 (Non-Linear Model)     :   0.5329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.3723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  501 Pa (3.76 mm Hg)
  Log Koa (Koawin est  ): 7.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-009 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-007 
       Mackay model           :  4.79E-007 
       Octanol/air (Koa) model:  0.000197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6691 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.8
      Log Koc:  2.103 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+005  hours   (8193 days)
    Half-Life from Model Lake : 2.145E+006  hours   (8.938E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0408          6.02         1000       
   Water     46.2            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 929 hr




                    

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