ChemSpider 2D Image | 1-(Diethylamino)-2-propanyl (4-methoxyphenoxy)acetate | C16H25NO4

1-(Diethylamino)-2-propanyl (4-methoxyphenoxy)acetate

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID3358279

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

(4-Méthoxyphénoxy)acétate de 1-(diéthylamino)-2-propanyle [French] [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl (4-methoxyphenoxy)acetate [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl-(4-methoxyphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-methoxyphenoxy)-, 2-(diethylamino)-1-methylethyl ester [ACD/Index Name]
(4-Methoxy-phenoxy)-acetic acid 2-diethylamino-1-methyl-ethyl ester
[(2S)-1-(diethylamino)propan-2-yl] 2-(4-methoxyphenoxy)acetate
1-(diethylamino)propan-2-yl (4-methoxyphenoxy)acetate
1-(diethylamino)propan-2-yl 2-(4-methoxyphenoxy)acetate
2-(diethylamino)-1-methylethyl (4-methoxyphenoxy)acetate
796888-57-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/42033420 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 391.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.6±22.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.55
    Polar Surface Area: 48 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 280.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 8.95E-005 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):  548.6
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.45 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 :   4.89E-010  atm-m3/mole
   Group Method:   4.06E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8397
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6642
   Biowin6 (MITI Non-Linear Model):   0.6051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4728
 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):  0.0119 Pa (8.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.009 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5731 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.161E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.538  days   
  Kb Half-Life at pH 7:      25.379  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.450 (BCF = 28.19)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+006  hours   (8.574E+004 days)
    Half-Life from Model Lake : 2.245E+007  hours   (9.354E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00373         2.15         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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