ChemSpider 2D Image | 3-Chloro-5-methyl-2-furaldehyde | C6H5ClO2

3-Chloro-5-methyl-2-furaldehyde

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID556752

More details:






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

2-Furancarboxaldehyde, 3-chloro-5-methyl- [ACD/Index Name]
3-Chlor-5-methyl-2-furaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-methyl-2-furaldehyde [ACD/IUPAC Name]
3-Chloro-5-méthyl-2-furaldéhyde [French] [ACD/IUPAC Name]
213178-19-9 [RN]
MFCD22070649

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 212.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 82.0±25.9 °C
Index of Refraction: 1.537
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.81
ACD/KOC (pH 5.5): 262.37
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.81
ACD/KOC (pH 7.4): 262.37
Polar Surface Area: 30 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 112.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1497
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4628.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7493
   Biowin6 (MITI Non-Linear Model):   0.7865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0892
 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):  46.3 Pa (0.347 mm Hg)
  Log Koa (Koawin est  ): 5.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-008 
       Octanol/air (Koa) model:  5.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-006 
       Mackay model           :  5.19E-006 
       Octanol/air (Koa) model:  4.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5066 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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 = 0.858 (BCF = 7.219)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.22  hours   (2.718 days)
    Half-Life from Model Lake :      812.3  hours   (33.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           6.18         1000       
   Water     30.6            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 753 hr




                    

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