ChemSpider 2D Image | ASISCHEM W57383 | C14H11ClO4

ASISCHEM W57383

  • Molecular FormulaC14H11ClO4
  • Average mass278.688 Da
  • Monoisotopic mass278.034576 Da
  • ChemSpider ID2926536

More details:

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

2-Chloro-5-(5-formyl-2-furyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
752231-43-9 [RN]
ASISCHEM W57383
Benzoic acid, 2-chloro-5-(5-formyl-2-furanyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-chloro-5-(5-formyl-2-furyl)benzoate [ACD/IUPAC Name]
ethyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
Ethyl-2-chlor-5-(5-formyl-2-furyl)benzoat [German] [ACD/IUPAC Name]
Ethyl2-chloro-5-(5-formyl-2-furyl)benzoate
MFCD01158422 [MDL number]
VS-07473

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.1±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.73
    ACD/KOC (pH 5.5): 1887.31
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.73
    ACD/KOC (pH 7.4): 1887.31
    Polar Surface Area: 57 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 215.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  14.66
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.652E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -6.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8913
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7352
   Biowin6 (MITI Non-Linear Model):   0.6225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1975
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9273 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  956.1
      Log Koc:  2.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.808E-002  L/mol-sec
  Kb Half-Life at pH 8:     166.833  days   
  Kb Half-Life at pH 7:       4.568  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.047 (BCF = 111.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+005  hours   (6246 days)
    Half-Life from Model Lake : 1.636E+006  hours   (6.815E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0426          7.14         1000       
   Water     12.4            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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