ChemSpider 2D Image | Tris(dimethylamino)methane | C7H19N3

Tris(dimethylamino)methane

  • Molecular FormulaC7H19N3
  • Average mass145.246 Da
  • Monoisotopic mass145.157898 Da
  • ChemSpider ID72124

More details:

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

227-284-0 [EINECS]
5762-56-1 [RN]
Methanetriamine, N,N,N',N',N'',N''-hexamethyl- [ACD/Index Name]
MFCD00008322 [MDL number]
N,N,N',N',N'',N''-Hexamethylmethanetriamine [ACD/IUPAC Name]
N,N,N',N',N'',N''-Hexaméthylméthanetriamine [French] [ACD/IUPAC Name]
N,N,N',N',N'',N''-Hexamethylmethantriamin [German] [ACD/IUPAC Name]
Tris(dimethylamino)methane
[5762-56-1] [RN]
[bis(dimethylamino)methyl]dimethylamine
More...

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

1901162 [DBID]
221058_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 143.8±8.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 28.2±9.0 °C
Index of Refraction: 1.461
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 41.11
Polar Surface Area: 10 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 166.2±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08  (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: -1.62 (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 :   2.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0626
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1138  (months      )
   Biowin4 (Primary Survey Model) :   2.7742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0227
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0318
 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):  497 Pa (3.73 mm Hg)
  Log Koa (Koawin est  ): 5.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-009 
       Octanol/air (Koa) model:  5.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-007 
       Mackay model           :  4.83E-007 
       Octanol/air (Koa) model:  4.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 1766.0414 E-12 cm3/molecule-sec
      Half-Life =     0.006 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.361 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.75
      Log Koc:  1.879 

 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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+005  hours   (1.035E+004 days)
    Half-Life from Model Lake : 2.711E+006  hours   (1.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00767         0.145        1000       
   Water     54.8            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 777 hr

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