ChemSpider 2D Image | 4-Chloro-2H-pyran-2-one | C5H3ClO2

4-Chloro-2H-pyran-2-one

  • Molecular FormulaC5H3ClO2
  • Average mass130.529 Da
  • Monoisotopic mass129.982162 Da
  • ChemSpider ID9106702

More details:

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

129660-02-2 [RN]
2H-Pyran-2-one, 4-chloro- [ACD/Index Name]
4-Chlor-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Chloro-2H-pyran-2-one [ACD/IUPAC Name]
4-Chloro-2H-pyran-2-one [French] [ACD/IUPAC Name]
[129660-02-2] [RN]
3-(Benzhydrylideneamino)-2-cyano-5-methylthiophene
4-chloro-2(H)-pyran-2-one
4-chloropyran-2-one
4-CHLOROPYRAN-2-ONE|4-CHLORO-2H-PYRAN-2-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 216.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 106.8±20.8 °C
Index of Refraction: 1.538
Molar Refractivity: 29.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 75.16
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.16
Polar Surface Area: 26 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 94.1±5.0 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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0726  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.624e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7862.8 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 :   2.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -2.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6872
   Biowin6 (MITI Non-Linear Model):   0.6570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7727
 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):  9.16 Pa (0.0687 mm Hg)
  Log Koa (Koawin est  ): 2.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  4.83E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  3.86E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9650 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.191 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.31
      Log Koc:  1.329 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.193  hours
    Half-Life from Model Lake :      141.5  hours   (5.897 days)

 Removal In Wastewater Treatment:
    Total removal:              11.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                9.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.21            17.1         1000       
   Water     53.2            360          1000       
   Soil      39.5            720          1000       
   Sediment  0.099           3.24e+003    0          
     Persistence Time: 179 hr

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