ChemSpider 2D Image | 3-(Dimethylamino)propyl [4-(2-methyl-2-propanyl)phenoxy]acetate | C17H27NO3

3-(Dimethylamino)propyl [4-(2-methyl-2-propanyl)phenoxy]acetate

  • Molecular FormulaC17H27NO3
  • Average mass293.401 Da
  • Monoisotopic mass293.199097 Da
  • ChemSpider ID1625292

More details:

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

[4-(2-Méthyl-2-propanyl)phénoxy]acétate de 3-(diméthylamino)propyle [French] [ACD/IUPAC Name]
3-(Dimethylamino)propyl [4-(2-methyl-2-propanyl)phenoxy]acetate [ACD/IUPAC Name]
3-(Dimethylamino)propyl-[4-(2-methyl-2-propanyl)phenoxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-, 3-(dimethylamino)propyl ester [ACD/Index Name]
(4-tert-Butyl-phenoxy)-acetic acid 3-dimethylamino-propyl ester
3-(dimethylamino)propyl (4-tert-butylphenoxy)acetate
3-(dimethylamino)propyl 2-(4-(tert-butyl)phenoxy)acetate
3-(dimethylamino)propyl 2-(4-tert-butylphenoxy)acetate
860614-67-1 [RN]
acetic acid, [4-(1,1-dimethylethyl)phenoxy]-, 3-(dimethylamino)propyl ester

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 383.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.4±25.1 °C
    Index of Refraction: 1.495
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.89
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 4.72
    ACD/KOC (pH 7.4): 33.94
    Polar Surface Area: 39 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 289.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  92.29
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.195E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5248
   Biowin2 (Non-Linear Model)     :   0.7728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1659  (months      )
   Biowin4 (Primary Survey Model) :   3.2891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5936
   Biowin6 (MITI Non-Linear Model):   0.4205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8988
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5305 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3181
      Log Koc:  3.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.158 (BCF = 144)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.288E+004  hours   (3454 days)
    Half-Life from Model Lake : 9.043E+005  hours   (3.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0307          2.32         1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  1.65            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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