ChemSpider 2D Image | 2-Methyl-2-propanyl N-[2-(3-chlorophenoxy)propanoyl]-O-(2-methyl-2-propanyl)threoninate | C21H32ClNO5

2-Methyl-2-propanyl N-[2-(3-chlorophenoxy)propanoyl]-O-(2-methyl-2-propanyl)threoninate

  • Molecular FormulaC21H32ClNO5
  • Average mass413.935 Da
  • Monoisotopic mass413.196899 Da
  • ChemSpider ID11135887

More details:

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

2-Methyl-2-propanyl N-[2-(3-chlorophenoxy)propanoyl]-O-(2-methyl-2-propanyl)threoninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-[2-(3-chlorphenoxy)propanoyl]-O-(2-methyl-2-propanyl)threoninat [German] [ACD/IUPAC Name]
N-[2-(3-Chlorophénoxy)propanoyl]-O-(2-méthyl-2-propanyl)thréoninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Threonine, N-[2-(3-chlorophenoxy)-1-oxopropyl]-O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±30.1 °C
Index of Refraction: 1.499
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5691.06
ACD/KOC (pH 5.5): 16965.22
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5691.02
ACD/KOC (pH 7.4): 16965.11
Polar Surface Area: 74 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 373.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.99E-008 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):  0.1548
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1691
   Biowin2 (Non-Linear Model)     :   0.0606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6728  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2258
 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):  1.07E-005 Pa (7.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7189 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1629
      Log Koc:  3.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+008  hours   (1.25E+007 days)
    Half-Life from Model Lake : 3.273E+009  hours   (1.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       9.27e-005       5.16         1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.4            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.29e+003 hr

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