ChemSpider 2D Image | 2-Formylphenyl 4-chlorobenzoate | C14H9ClO3

2-Formylphenyl 4-chlorobenzoate

  • Molecular FormulaC14H9ClO3
  • Average mass260.672 Da
  • Monoisotopic mass260.024017 Da
  • ChemSpider ID510481

More details:

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

2-Formylphenyl 4-chlorobenzoate [ACD/IUPAC Name]
2-Formylphenyl-4-chlorbenzoat [German] [ACD/IUPAC Name]
4-Chlorobenzoate de 2-formylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-formylphenyl ester [ACD/Index Name]
634593-03-6 [RN]
MFCD03217396 [MDL number]
VS-07763

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 195.9±23.6 °C
Index of Refraction: 1.626
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.29
ACD/KOC (pH 5.5): 2104.76
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.29
ACD/KOC (pH 7.4): 2104.76
Polar Surface Area: 43 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 196.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.88E-005 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):  25.42
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.976E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7637
   Biowin6 (MITI Non-Linear Model):   0.7175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0352
 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):  0.00651 Pa (4.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  0.000652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.0495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8548 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552
      Log Koc:  2.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.302E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.160  days   
  Kb Half-Life at pH 7:      61.600  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.923 (BCF = 83.77)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+004  hours   (1662 days)
    Half-Life from Model Lake : 4.353E+005  hours   (1.814E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.13            13.6         1000       
   Water     13.4            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.785           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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