ChemSpider 2D Image | 2-Methyl-3-furoyl chloride | C6H5ClO2

2-Methyl-3-furoyl chloride

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID2040599

More details:






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

2-Methyl-3-furoyl chloride [ACD/IUPAC Name]
2-Methyl-3-furoylchlorid [German] [ACD/IUPAC Name]
2-Methylfuran-3-carbonyl chloride
3-Furancarbonyl chloride, 2-methyl- [ACD/Index Name]
5555-00-0 [RN]
Chlorure de 2-méthyl-3-furoyle [French] [ACD/IUPAC Name]
MFCD03421418 [MDL number]
2-methyl-3-furancarbonyl chloride
2-METHYL-3-FUROYLCHLORIDE
2-METHYL-6-TRIFLUOROMETHYLCYCLOHEXANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

678597_ALDRICH [DBID]
ZINC02521278 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 172.1±20.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 57.9±21.8 °C
Index of Refraction: 1.497
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 253.86
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.06
ACD/KOC (pH 7.4): 253.86
Polar Surface Area: 30 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 114.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.759  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5595
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26080 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7334
   Biowin2 (Non-Linear Model)     :   0.8225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.2497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  92 Pa (0.69 mm Hg)
  Log Koa (Koawin est  ): 3.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-008 
       Octanol/air (Koa) model:  9.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.61E-006 
       Octanol/air (Koa) model:  7.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3940 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.22
      Log Koc:  1.665 

 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 = 0.342 (BCF = 2.199)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.082  hours
    Half-Life from Model Lake :      167.2  hours   (6.965 days)

 Removal In Wastewater Treatment:
    Total removal:               8.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                6.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            5.65         1000       
   Water     44.1            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0979          3.24e+003    0          
     Persistence Time: 232 hr




                    

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