ChemSpider 2D Image | N,N-Dimethyl-N'-phenyl-1,2-ethanediamine | C10H16N2

N,N-Dimethyl-N'-phenyl-1,2-ethanediamine

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID73264

More details:

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

1,2-ethanediamine, n,n-dimethyl-n'-phenyl-
1,2-Ethanediamine, N1,N1-dimethyl-N2-phenyl- [ACD/Index Name]
229-760-3 [EINECS]
6711-46-2 [RN]
N,N-Dimethyl-N'-phenyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-phenyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-phényl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1,N1-Dimethyl-N2-phenyl-1,2-ethanediamine
1,2-Ethanediamine, N1,N1-dimethyl-N2-phenyl-
1,2-ETHANEDIAMINE,N,N-DIMETHYL-N'-PHENYL-
More...

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

  • Gas Chromatography

    • Retention Index (Linear):

      1377.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 6711462; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 113.2±13.6 °C
Index of Refraction: 1.559
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.83
Polar Surface Area: 15 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 165.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0281  (Modified Grain method)
    Subcooled liquid VP: 0.0346 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):  4.966e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3584
   Biowin2 (Non-Linear Model)     :   0.1605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8827
 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):  4.61 Pa (0.0346 mm Hg)
  Log Koa (Koawin est  ): 8.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-007 
       Octanol/air (Koa) model:  4.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-005 
       Mackay model           :  5.2E-005 
       Octanol/air (Koa) model:  0.00364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5556 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.4
      Log Koc:  2.427 

 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 = 0.317 (BCF = 2.074)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.729E+005  hours   (1.137E+004 days)
    Half-Life from Model Lake : 2.977E+006  hours   (1.24E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0268          1.94         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 995 hr

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