ChemSpider 2D Image | Bis(diethylamino)methane | C9H22N2

Bis(diethylamino)methane

  • Molecular FormulaC9H22N2
  • Average mass158.284 Da
  • Monoisotopic mass158.178299 Da
  • ChemSpider ID59411

More details:

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

102-53-4 [RN]
203-038-8 [EINECS]
Bis(diethylamino)methane
Methanediamine, N,N,N',N'-tetraethyl- [ACD/Index Name]
MFCD00015115 [MDL number]
N,N,N',N'-Tetraethylmethandiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraethylmethanediamine [ACD/IUPAC Name]
N,N,N',N'-Tétraéthylméthanediamine [French] [ACD/IUPAC Name]
Tetraethylmethylenediamine
[(diethylamino)methyl]diethylamine
More...

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

127175_ALDRICH [DBID]
14790_FLUKA [DBID]
9DJ3133IMJ [DBID]
AIDS060588 [DBID]
AIDS-060588 [DBID]
NSC 27525 [DBID]
NSC27525 [DBID]
T21407_ALDRICH [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: 169.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 42.3±3.9 °C
Index of Refraction: 1.447
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 50.37
Polar Surface Area: 6 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 191.6±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  165.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.585e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5535e+005 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.041E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2617
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3203
   Biowin6 (MITI Non-Linear Model):   0.1827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5020
 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):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 4.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  5.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  4.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1956 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.8
      Log Koc:  2.685 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.67  hours   (1.778 days)
    Half-Life from Model Lake :      570.9  hours   (23.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           1.03         1000       
   Water     47.2            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 531 hr

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