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

1,2-Dimethylethylenediamine

  • Molecular FormulaC4H12N2
  • Average mass88.151 Da
  • Monoisotopic mass88.100044 Da
  • ChemSpider ID7779

More details:

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

1,2-Bis(methylamino)ethane
1,2-Dimethylethylenediamine [Wiki]
1,2-Ethanediamine, N1,N2-dimethyl- [ACD/Index Name]
1,2-ethanediamine, N1,N2-dimethyl-
110-70-3 [RN]
203-793-3 [EINECS]
DMEDA
Ethylenediamine, N,N'-dimethyl-
KV4250000
MFCD00008290 [MDL number]
More...

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

270032_ALDRICH [DBID]
38918_FLUKA [DBID]
AI3-26668 [DBID]
AI3-61007 [DBID]
AIDS018830 [DBID]
AIDS-018830 [DBID]
BRN 0878142 [DBID]
BRN 1209237 [DBID]
D157805_ALDRICH [DBID]
HSDB 73 [DBID]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: -11.4±12.0 °C
Index of Refraction: 1.410
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -4.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 112.2±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) =  -0.69
    Log Kow (Exper. database match) =  -0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.62 (expkow database)
       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:   1.12E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (exp database)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0132
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6161
   Biowin6 (MITI Non-Linear Model):   0.5768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0835
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.95E+003 Pa (14.6 mm Hg)
  Log Koa (Koawin est  ): 6.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-008 
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8977 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.46
      Log Koc:  1.676 

 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: -0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.908E+005  hours   (2.045E+004 days)
    Half-Life from Model Lake : 5.354E+006  hours   (2.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0237          1.71         1000       
   Water     39.7            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 544 hr

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