ChemSpider 2D Image | MFCD00145448 | C6D15N

MFCD00145448

  • Molecular FormulaC6D15N
  • Average mass116.282 Da
  • Monoisotopic mass116.214600 Da
  • ChemSpider ID17340695

  • Non-standard isotope - Non-standard isotope

More details:

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

66688-79-7 [RN]
Ethan-d5-amine, N,N-di(ethyl-d5)- [ACD/Index Name]
MFCD00145448
N,N-Bis[(2H5)ethyl](2H5)ethanamin [German] [ACD/IUPAC Name]
N,N-Bis[(2H5)ethyl](2H5)ethanamine [ACD/IUPAC Name]
N,N-Bis[(2H5)éthyl](2H5)éthanamine [French] [ACD/IUPAC Name]
Triethyl-d15-amine
(Diethylamino)ethane, TEA
Tris(pentadeuteroethyl)amine
tris[(1,1,2,2,2-²H?)ethyl]amine

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

448982_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: 90.5±8.0 °C at 760 mmHg
Vapour Pressure: 56.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.0±0.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 134.8±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) =  1.51
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.7 deg C
    BP  (exp database):  89 deg C
    VP  (exp database):  5.71E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.826e+004
       log Kow used: 1.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.37e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44037 mg/L
    Wat Sol (Exper. database match) =  73700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-005  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
   Exper Database: 1.49E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (exp database)
  Log Kaw used:  -2.215  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4941
   Biowin2 (Non-Linear Model)     :   0.3427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.5278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3995
 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):  7.61E+003 Pa (57.1 mm Hg)
  Log Koa (Koawin est  ): 3.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-010 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-008 
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  9.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5604 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 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 = 0.417 (BCF = 2.609)
       log Kow used: 1.45 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000149 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.979  hours
    Half-Life from Model Lake :      138.7  hours   (5.778 days)

 Removal In Wastewater Treatment:
    Total removal:               8.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                6.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.795           2.77         1000       
   Water     46.4            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 324 hr

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