ChemSpider 2D Image | Hmteta | C12H30N4

Hmteta

  • Molecular FormulaC12H30N4
  • Average mass230.393 Da
  • Monoisotopic mass230.247040 Da
  • ChemSpider ID68979

More details:

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

1,1,4,7,10,10-Hexamethyltriethylenetetramine
1,2-Ethanediamine, N,N'-bis[2-(dimethylamino)ethyl]-N,N'-dimethyl-
1,2-Ethanediamine, N1,N2-bis[2-(dimethylamino)ethyl]-N1,N2-dimethyl- [ACD/Index Name]
221-382-7 [EINECS]
3083-10-1 [RN]
Hexamethyltriethylenetetramine
Hmteta
MFCD00025684 [MDL number]
N,N'-Bis[2-(dimethylamino)ethyl]-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Bis[2-(dimethylamino)ethyl]-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
More...

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

01.10.3083 [DBID]
366404_ALDRICH [DBID]
BRN 1757857 [DBID]
NSC 166488 [DBID]
NSC166488 [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: 260.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 13 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 255.6±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00307  (Modified Grain method)
    Subcooled liquid VP: 0.00718 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.87 (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 :   1.04E-014  atm-m3/mole
   Group Method:   1.07E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1832
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6708  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3633  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0137
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7848
 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):  0.957 Pa (0.00718 mm Hg)
  Log Koa (Koawin est  ): 11.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-006 
       Octanol/air (Koa) model:  0.0778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000113 
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.6930 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.941 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.306E+010  hours   (3.461E+009 days)
    Half-Life from Model Lake : 9.061E+011  hours   (3.775E+010 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       9.66e-008       0.765        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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