ChemSpider 2D Image | Cyclohexyl (4-chlorophenoxy)acetate | C14H17ClO3

Cyclohexyl (4-chlorophenoxy)acetate

  • Molecular FormulaC14H17ClO3
  • Average mass268.736 Da
  • Monoisotopic mass268.086609 Da
  • ChemSpider ID730445

More details:

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

(4-Chlorophénoxy)acétate de cyclohexyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chlorophenoxy)-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl (4-chlorophenoxy)acetate [ACD/IUPAC Name]
Cyclohexyl-(4-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
666212-93-7 [RN]
AC1LHDFX
AGN-PC-0JWS7R
AKOS002330980
cyclohexyl 2-(4-chlorophenoxy)acetate
MCULE-7298392123
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/40718867 [DBID]
ZINC00363054 [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: 364.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 141.1±19.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 70.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 572.17
    ACD/KOC (pH 5.5): 3276.73
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 572.17
    ACD/KOC (pH 7.4): 3276.73
    Polar Surface Area: 36 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 43.7±5.0 dyne/cm
    Molar Volume: 223.8±5.0 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000212 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):  2.52
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-006  atm-m3/mole
   Group Method:   2.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -3.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6511
   Biowin6 (MITI Non-Linear Model):   0.5696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1327
 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):  0.0283 Pa (0.000212 mm Hg)
  Log Koa (Koawin est  ): 8.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00382 
       Mackay model           :  0.00842 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8060 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2076
      Log Koc:  3.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.049E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.649  days   
  Kb Half-Life at pH 7:      76.486  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.787 (BCF = 612.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      134.2  hours   (5.593 days)
    Half-Life from Model Lake :       1602  hours   (66.75 days)

 Removal In Wastewater Treatment:
    Total removal:              57.70  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.01  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           13           1000       
   Water     14.7            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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