ChemSpider 2D Image | Isopropyl (4-chlorophenoxy)acetate | C11H13ClO3

Isopropyl (4-chlorophenoxy)acetate

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID268574

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

(4-Chlorophénoxy)acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chlorophenoxy)-, 1-methylethyl ester [ACD/Index Name]
Isopropyl (4-chlorophenoxy)acetate [ACD/IUPAC Name]
Isopropyl-(4-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
propan-2-yl (4-chlorophenoxy)acetate
(4-Chlorophenoxy)acetic Acid Isopropyl Ester
41944-93-8 [RN]
acetic acid, (4-chlorophenoxy)-, 1-methylethyl ester
isopropyl 2-(4-chlorophenoxy)acetate
methylethyl 2-(4-chlorophenoxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC193423 [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: 293.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 114.9±19.4 °C
    Index of Refraction: 1.507
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 125.76
    ACD/KOC (pH 5.5): 1107.82
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.76
    ACD/KOC (pH 7.4): 1107.82
    Polar Surface Area: 36 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 195.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00213  (Modified Grain method)
    Subcooled liquid VP: 0.00413 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):  60.99
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-006  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6094
   Biowin6 (MITI Non-Linear Model):   0.5800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1030
 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):  0.551 Pa (0.00413 mm Hg)
  Log Koa (Koawin est  ): 6.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4833 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.4
      Log Koc:  2.434 

 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 = 1.739 (BCF = 54.84)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.8  hours   (5.327 days)
    Half-Life from Model Lake :       1521  hours   (63.39 days)

 Removal In Wastewater Treatment:
    Total removal:               7.78  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.27  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.812           22.4         1000       
   Water     18.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.619           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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