ChemSpider 2D Image | MFCD00015111 | C8H20N2

MFCD00015111

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID60301

More details:






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

1,2-Ethanediamine, N,N'-diethyl-N,N'-dimethyl-
1,2-Ethanediamine, N1,N2-diethyl-N1,N2-dimethyl- [ACD/Index Name]
106-66-1 [RN]
203-420-4 [EINECS]
ethylenediamine, n,n'-diethyl-n,n'-dimethyl-
MFCD00015111
N,N'-Diethyl-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Diethyl-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Diéthyl-N,N'-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-Diethyl-N,N'-dimethylethane-1,2-diamine
More...

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

NSC 166317 [DBID]
NSC166317 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 39.4±3.9 °C
Index of Refraction: 1.444
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.61
Polar Surface Area: 6 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 27.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.994e+005
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0141e+005 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:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -5.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2683
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3126
   Biowin6 (MITI Non-Linear Model):   0.1791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5280
 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):  260 Pa (1.95 mm Hg)
  Log Koa (Koawin est  ): 6.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  7.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-007 
       Mackay model           :  9.23E-007 
       Octanol/air (Koa) model:  5.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6046 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8683  hours   (361.8 days)
    Half-Life from Model Lake : 9.482E+004  hours   (3951 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.116           1.48         1000       
   Water     50.8            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 609 hr




                    

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