ChemSpider 2D Image | 2-(4-tert-Butylphenoxy)-N,N-diethylethanamine | C16H27NO

2-(4-tert-Butylphenoxy)-N,N-diethylethanamine

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID150007

More details:

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

2-(4-tert-Butylphenoxy)-N,N-diethylethanamine
Ethanamine, 2-(4-(1,1-dimethylethyl)phenoxy)-N,N-diethyl-
Ethanamine, 2-[4-(1,1-dimethylethyl)phenoxy]-N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-2-[4-(2-methyl-2-propanyl)phenoxy]ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-[4-(2-methyl-2-propanyl)phenoxy]ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-[4-(2-méthyl-2-propanyl)phénoxy]éthanamine [French] [ACD/IUPAC Name]
[2-(4-tert-butylphenoxy)ethyl]diethylamine
[2-(4-tert-Butyl-phenoxy)-ethyl]-diethyl-amine
4-Bpea
4-tert-butylphenoxyethyl-N,N-diethylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 331.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 98.0±28.3 °C
Index of Refraction: 1.491
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 9.72
ACD/KOC (pH 7.4): 42.06
Polar Surface Area: 12 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 269.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00032  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  25.31
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-007  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3715
   Biowin2 (Non-Linear Model)     :   0.0970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1230  (months      )
   Biowin4 (Primary Survey Model) :   3.1236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0706
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.4159 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.291E+004
      Log Koc:  4.111 

 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 = 2.890 (BCF = 776.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      138.8  hours   (5.783 days)
    Half-Life from Model Lake :       1647  hours   (68.61 days)

 Removal In Wastewater Treatment:
    Total removal:              64.17  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.47  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0452          1.74         1000       
   Water     10.8            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  15.4            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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