ChemSpider 2D Image | N,N-Diethyl-2-[2-(mesityloxy)ethoxy]ethanamine | C17H29NO2

N,N-Diethyl-2-[2-(mesityloxy)ethoxy]ethanamine

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID1681200

More details:






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

Ethanamine, N,N-diethyl-2-[2-(2,4,6-trimethylphenoxy)ethoxy]- [ACD/Index Name]
N,N-Diethyl-2-[2-(mesityloxy)ethoxy]ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-[2-(mesityloxy)ethoxy]ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-[2-(mésityloxy)éthoxy]éthanamine [French] [ACD/IUPAC Name]
N,N-DIETHYL-2-[2-(2,4,6-TRIMETHYLPHENOXY)ETHOXY]ETHANAMINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 376.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 109.0±16.5 °C
Index of Refraction: 1.497
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 9.73
Polar Surface Area: 22 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 291.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000136 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):  49.76
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-009  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3578
   Biowin2 (Non-Linear Model)     :   0.0671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0355  (months      )
   Biowin4 (Primary Survey Model) :   3.0184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.1998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6274
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 10.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5483 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2733
      Log Koc:  3.437 

 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 = 2.473 (BCF = 297.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.208E+005  hours   (5035 days)
    Half-Life from Model Lake : 1.318E+006  hours   (5.493E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.02            1.55         1000       
   Water     10.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  4.25            1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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