ChemSpider 2D Image | 5-Chloro-2-furaldehyde | C5H3ClO2

5-Chloro-2-furaldehyde

  • Molecular FormulaC5H3ClO2
  • Average mass130.529 Da
  • Monoisotopic mass129.982162 Da
  • ChemSpider ID2050132

More details:

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

21508-19-0 [RN]
2-Furancarboxaldehyde, 5-chloro- [ACD/Index Name]
5-Chlor-2-furaldehyd [German] [ACD/IUPAC Name]
5-Chloro-2-furaldehyde [ACD/IUPAC Name]
5-Chloro-2-furaldéhyde [French] [ACD/IUPAC Name]
5-chlorofuran-2-carbaldehyde
MFCD02752599 [MDL number]
[21508-19-0] [RN]
5-chloro-2-furaldehyde??
5-Chlorofuran-2-carboxaldehyde
More...

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

531456_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02584625 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 190.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 68.7±21.8 °C
Index of Refraction: 1.543
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 145.66
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.39
ACD/KOC (pH 7.4): 145.66
Polar Surface Area: 30 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 95.8±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5016
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.527E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -3.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7578
   Biowin6 (MITI Non-Linear Model):   0.8209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3655
 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):  125 Pa (0.939 mm Hg)
  Log Koa (Koawin est  ): 4.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  1.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-007 
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  1.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2600 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.69
      Log Koc:  1.458 

 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 = 0.437 (BCF = 2.736)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.53  hours   (2.855 days)
    Half-Life from Model Lake :      843.4  hours   (35.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           9.78         1000       
   Water     42              900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 615 hr

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