ChemSpider 2D Image | MFCD02253937 | C12H9ClO3

MFCD02253937

  • Molecular FormulaC12H9ClO3
  • Average mass236.651 Da
  • Monoisotopic mass236.024017 Da
  • ChemSpider ID1034217

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

2-Furancarboxaldehyde, 5-[(4-chlorophenoxy)methyl]- [ACD/Index Name]
438219-08-0 [RN]
5-((4-Chlorophenoxy)methyl)furan-2-carbaldehyde
5-(4-chlorophenoxymethyl)furan-2-carbaldehyde
5-[(4-Chlorophenoxy)methyl]-2-furaldehyde [ACD/IUPAC Name]
5-[(4-Chlorophénoxy)méthyl]-2-furaldéhyde [French] [ACD/IUPAC Name]
5-[(4-chlorophenoxy)methyl]furan-2-carbaldehyde
5-[(4-Chlorphenoxy)methyl]-2-furaldehyd [German] [ACD/IUPAC Name]
MFCD02253937
5-(4-Chloro-phenoxymethyl)-furan-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170241 [DBID]
ZINC01009212 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 381.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.7±26.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.42
    ACD/KOC (pH 5.5): 1143.27
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.42
    ACD/KOC (pH 7.4): 1143.27
    Polar Surface Area: 39 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 180.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  45.56
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8690
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6145
   Biowin6 (MITI Non-Linear Model):   0.5342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1545
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 8.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.000236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9941 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  821.4
      Log Koc:  2.915 

 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 = 1.814 (BCF = 65.22)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+004  hours   (791.8 days)
    Half-Life from Model Lake : 2.074E+005  hours   (8643 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.119           4.14         1000       
   Water     16.4            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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