ChemSpider 2D Image | 5-Chloromethylfurfural | C6H5ClO2

5-Chloromethylfurfural

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID66800

More details:

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

1623-88-7 [RN]
216-608-6 [EINECS]
2-Furancarboxaldehyde, 5-(chloromethyl)- [ACD/Index Name]
5-(Chlormethyl)-2-furaldehyd [German] [ACD/IUPAC Name]
5-(Chloromethyl)-2-furaldehyde [ACD/IUPAC Name]
5-(Chlorométhyl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(Chloromethyl)-2-furancarboxaldehyde
5-(chloromethyl)furan-2-carbaldehyde
5-(chloromethyl)furfural
5-Chloromethylfurfural
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7508 [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: 257.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 109.6±24.6 °C
    Index of Refraction: 1.541
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.11
    ACD/KOC (pH 5.5): 127.13
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.11
    ACD/KOC (pH 7.4): 127.13
    Polar Surface Area: 30 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 111.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.132  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3226
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7151.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.783E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8520
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6553
   Biowin6 (MITI Non-Linear Model):   0.6394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7458
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 5.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  4.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  3.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9877 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.43
      Log Koc:  1.744 

 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 = 0.558 (BCF = 3.612)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.3  hours   (5.681 days)
    Half-Life from Model Lake :       1588  hours   (66.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.61            8.28         1000       
   Water     39              900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 670 hr

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