ChemSpider 2D Image | 1,2-BIS(DIMETHYLAMINO)-2-METHYLPROPANE | C8H20N2

1,2-BIS(DIMETHYLAMINO)-2-METHYLPROPANE

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID98854

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

1,2-BIS(DIMETHYLAMINO)-2-METHYLPROPANE
1,2-Propanediamine, N,N,N',N',2-pentamethyl-
1,2-Propanediamine, N1,N1,N2,N2,2-pentamethyl- [ACD/Index Name]
269-863-0 [EINECS]
68367-53-3 [RN]
N,N,N',N',1,1-Hexamethylethylenediamine
N,N,N',N',2-Pentamethyl-1,2-propandiamin [German] [ACD/IUPAC Name]
N,N,N',N',2-Pentamethyl-1,2-propanediamine [ACD/IUPAC Name]
N,N,N',N',2-Pentaméthyl-1,2-propanediamine [French] [ACD/IUPAC Name]
N,N,N',N',2-Pentamethylpropane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-51080 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 141.7±8.0 °C at 760 mmHg
    Vapour Pressure: 5.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.9±3.0 kJ/mol
    Flash Point: 26.6±5.0 °C
    Index of Refraction: 1.444
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -2.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.52
    Polar Surface Area: 6 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 26.4±3.0 dyne/cm
    Molar Volume: 175.1±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.481e+005
       log Kow used: 0.61 (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 :   4.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0844
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1586  (months      )
   Biowin4 (Primary Survey Model) :   2.9102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0993
 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):  728 Pa (5.46 mm Hg)
  Log Koa (Koawin est  ): 6.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-009 
       Octanol/air (Koa) model:  5.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-007 
       Mackay model           :  3.3E-007 
       Octanol/air (Koa) model:  4.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0778 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.2
      Log Koc:  2.197 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+004  hours   (691.1 days)
    Half-Life from Model Lake :  1.81E+005  hours   (7543 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0993          1.73         1000       
   Water     53              1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 767 hr

    Click to predict properties on the Chemicalize site


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