ChemSpider 2D Image | [4-(4-Chlorobenzoyl)phenoxy]acetic acid | C15H11ClO4

[4-(4-Chlorobenzoyl)phenoxy]acetic acid

  • Molecular FormulaC15H11ClO4
  • Average mass290.698 Da
  • Monoisotopic mass290.034576 Da
  • ChemSpider ID158054

More details:

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

[4-(4-Chlorbenzoyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[4-(4-Chlorobenzoyl)phenoxy]acetic acid [ACD/IUPAC Name]
2-[4-(4-chlorobenzoyl)phenoxy]acetic acid
42017-94-7 [RN]
Acetic acid, 2-[4-(4-chlorobenzoyl)phenoxy]- [ACD/Index Name]
Acide [4-(4-chlorobenzoyl)phénoxy]acétique [French] [ACD/IUPAC Name]
2-(4-[(4-CHLOROPHENYL)CARBONYL]PHENOXY)ACETIC ACID
2-{4-[(4-chlorophenyl)carbonyl]phenoxy}acetic acid
4-(4-CHLOROBENZOYL)PHENOXYACETIC ACID
MFCD09044534 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 245.9±25.9 °C
Index of Refraction: 1.604
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 214.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  73.76
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.3326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4628
   Biowin6 (MITI Non-Linear Model):   0.1971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3307
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6463 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.8
      Log Koc:  2.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+008  hours   (9.284E+006 days)
    Half-Life from Model Lake : 2.431E+009  hours   (1.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       5.71e-005       10           1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement