ChemSpider 2D Image | 2-[(3-Methyl-2-butanyl)amino]-2-oxoethyl (4-chloro-3-methylphenoxy)acetate | C16H22ClNO4

2-[(3-Methyl-2-butanyl)amino]-2-oxoethyl (4-chloro-3-methylphenoxy)acetate

  • Molecular FormulaC16H22ClNO4
  • Average mass327.803 Da
  • Monoisotopic mass327.123749 Da
  • ChemSpider ID10988027

More details:

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

(4-Chloro-3-méthylphénoxy)acétate de 2-[(3-méthyl-2-butanyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(3-Methyl-2-butanyl)amino]-2-oxoethyl (4-chloro-3-methylphenoxy)acetate [ACD/IUPAC Name]
2-[(3-Methyl-2-butanyl)amino]-2-oxoethyl-(4-chlor-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 2-[(1,2-dimethylpropyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±27.3 °C
Index of Refraction: 1.511
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.97
ACD/KOC (pH 5.5): 1587.93
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.97
ACD/KOC (pH 7.4): 1587.93
Polar Surface Area: 65 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 283.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 7.89E-007 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):  7.162
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      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)    :   0.4735
   Biowin6 (MITI Non-Linear Model):   0.2466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9607
 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):  0.000105 Pa (7.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5853 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.034E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.625  hours  
  Kb Half-Life at pH 7:       7.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.068 (BCF = 117)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+007  hours   (1.372E+006 days)
    Half-Life from Model Lake : 3.591E+008  hours   (1.496E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000365        6.83         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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