ChemSpider 2D Image | 3-(Chloromethyl)-2H-pyran-2-one | C6H5ClO2

3-(Chloromethyl)-2H-pyran-2-one

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID10428178

More details:






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

2H-Pyran-2-one, 3-(chloromethyl)- [ACD/Index Name]
3-(Chlormethyl)-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-(Chloromethyl)-2H-pyran-2-one [ACD/IUPAC Name]
3-(Chlorométhyl)-2H-pyran-2-one [French] [ACD/IUPAC Name]
63233-29-4 [RN]
MFCD19235597

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

Density: 1.3±0.0 g/cm3
Boiling Point: 273.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.2±0.0 kJ/mol
Flash Point: 144.2±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 33.5±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.74
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.74
Polar Surface Area: 26 Å2
Polarizability: 13.3±0.0 10-24cm3
Surface Tension: 38.5±0.0 dyne/cm
Molar Volume: 111.0±0.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00953  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.682e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5039.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6949
   Biowin6 (MITI Non-Linear Model):   0.6625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7987
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3 Pa (0.00975 mm Hg)
  Log Koa (Koawin est  ): 2.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  1.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.33E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  1.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8949 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.729000 E-17 cm3/molecule-sec
      Half-Life =     1.572 Days (at 7E11 mol/cm3)
      Half-Life =     37.728 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      240.7  hours   (10.03 days)
    Half-Life from Model Lake :       2726  hours   (113.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.655           4.45         1000       
   Water     46.7            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 338 hr




                    

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