ChemSpider 2D Image | N~2~,N~2~,2-Trimethyl-1,2-propanediamine | C6H16N2

N2,N2,2-Trimethyl-1,2-propanediamine

  • Molecular FormulaC6H16N2
  • Average mass116.205 Da
  • Monoisotopic mass116.131348 Da
  • ChemSpider ID7450349

More details:

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

(1-amino-2-methylpropan-2-yl)dimethylamine
1,2-Propanediamine, N2,N2,2-trimethyl- [ACD/Index Name]
2,N*2*,N*2*-Trimethyl-propane-1,2-diamine
76936-44-2 [RN]
MFCD05201592 [MDL number]
N-(2-amino-1,1-dimethylethyl)-N,N-dimethylamine
N2,N2,2-Trimethyl-1,2-propandiamin [German] [ACD/IUPAC Name]
N2,N2,2-Trimethyl-1,2-propanediamine [ACD/IUPAC Name]
N2,N2,2-Triméthyl-1,2-propanediamine [French] [ACD/IUPAC Name]
N2,N2,2-Trimethylpropane-1,2-diamine
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: 122.9±8.0 °C at 760 mmHg
    Vapour Pressure: 13.7±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.1±3.0 kJ/mol
    Flash Point: 24.5±13.1 °C
    Index of Refraction: 1.448
    Molar Refractivity: 37.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.16
    ACD/LogD (pH 5.5): -3.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 28.7±3.0 dyne/cm
    Molar Volume: 138.6±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.07 (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 :   8.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -6.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.2598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6880
 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):  1.02E+003 Pa (7.63 mm Hg)
  Log Koa (Koawin est  ): 6.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-009 
       Octanol/air (Koa) model:  5.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-007 
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  4.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5482 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.7
      Log Koc:  1.990 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.18E+004  hours   (2992 days)
    Half-Life from Model Lake : 7.834E+005  hours   (3.264E+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       0.0778          2.55         1000       
   Water     48.7            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


    Advertisement