ChemSpider 2D Image | 1-(Diethylamino)-1-oxo-2-propanyl (4-chloro-2-methylphenoxy)acetate | C16H22ClNO4

1-(Diethylamino)-1-oxo-2-propanyl (4-chloro-2-methylphenoxy)acetate

  • Molecular FormulaC16H22ClNO4
  • Average mass327.803 Da
  • Monoisotopic mass327.123749 Da
  • ChemSpider ID567205

More details:

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

(4-Chloro-2-méthylphénoxy)acétate de 1-(diéthylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
(4-Chloro-2-methyl-phenoxy)-acetic acid 1-diethylcarbamoyl-ethyl ester
1-(Diethylamino)-1-oxo-2-propanyl (4-chloro-2-methylphenoxy)acetate [ACD/IUPAC Name]
1-(Diethylamino)-1-oxo-2-propanyl-(4-chlor-2-methylphenoxy)acetat [German] [ACD/IUPAC Name]
1-(diethylamino)-1-oxopropan-2-yl (4-chloro-2-methylphenoxy)acetate
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, 2-(diethylamino)-1-methyl-2-oxoethyl ester [ACD/Index Name]
[1-(diethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
1-(diethylamino)-1-oxopropan-2-yl 2-(4-chloro-2-methylphenoxy)acetate
371949-59-6 [RN]

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

BAS 01506066 [DBID]
MLS000029717 [DBID]
SMR000010541 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.6±27.3 °C
    Index of Refraction: 1.516
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.55
    ACD/KOC (pH 5.5): 1307.67
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.55
    ACD/KOC (pH 7.4): 1307.67
    Polar Surface Area: 56 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 281.9±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) =  3.39
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  408.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
        Subcooled liquid VP: 5.26E-006 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):  10.75
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  52.522 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.33E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.015E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -8.662  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.052
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9800
       Biowin2 (Non-Linear Model)     :   0.9974
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2212  (months      )
       Biowin4 (Primary Survey Model) :   3.6524  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5736
       Biowin6 (MITI Non-Linear Model):   0.3572
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7689
     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):  0.000701 Pa (5.26E-006 mm Hg)
      Log Koa (Koawin est  ): 12.052
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00428 
           Octanol/air (Koa) model:  0.277 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.134 
           Mackay model           :  0.255 
           Octanol/air (Koa) model:  0.957 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.4506 E-12 cm3/molecule-sec
          Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.621 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1358
          Log Koc:  3.133 
     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 = 1.909 (BCF = 81.14)
           log Kow used: 3.39 (estimated)
     Volatilization from Water:
        Henry LC:  5.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.989E+007  hours   (8.287E+005 days)
        Half-Life from Model Lake :  2.17E+008  hours   (9.04E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              10.76  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.60  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       0.000307        7.24         1000       
       Water     9.43            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.615           1.3e+004     0          
         Persistence Time: 2.8e+003 hr

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