ChemSpider 2D Image | 1,1-Dimethylethylenediamine | C4H12N2

1,1-Dimethylethylenediamine

  • Molecular FormulaC4H12N2
  • Average mass88.151 Da
  • Monoisotopic mass88.100044 Da
  • ChemSpider ID59443

More details:






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

N,N-Dimethyl-2-ethylenediamine
(2-Aminoethyl)Dimethylamine
1,1-Dimethylethylenediamine [Wiki]
1,2-Ethanediamine, N1,N1-dimethyl- [ACD/Index Name]
108-00-9 [RN]
2-(dimethylamino)ethylamine
203-541-2 [EINECS]
dimethylethylenediamine
DMEN
Ethylenediamine, N,N-dimethyl-
More...

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

MFCD00008175 [DBID]
39030_FLUKA [DBID]
AI3-26641 [DBID]
D158003_ALDRICH [DBID]
NSC 24506 [DBID]
NSC24506 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 93.5±8.0 °C at 760 mmHg
Vapour Pressure: 49.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 23.9±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -4.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 105.5±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  104-106 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.94 (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 :   4.99E-009  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6541
   Biowin2 (Non-Linear Model)     :   0.6556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4980
   Biowin6 (MITI Non-Linear Model):   0.4389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1686
 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):  3.97E+003 Pa (29.8 mm Hg)
  Log Koa (Koawin est  ): 5.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-010 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-008 
       Mackay model           :  6.04E-008 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8977 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.78
      Log Koc:  1.600 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.745E+005  hours   (7271 days)
    Half-Life from Model Lake : 1.904E+006  hours   (7.933E+004 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       0.06            2.31         1000       
   Water     40.6            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 515 hr




                    

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