ChemSpider 2D Image | 3-Chlorophenyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate | C14H11ClO4

3-Chlorophenyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC14H11ClO4
  • Average mass278.688 Da
  • Monoisotopic mass278.034576 Da
  • ChemSpider ID2033281

More details:

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

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, 3-chlorophenyl ester [ACD/Index Name]
3-Chlorophenyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
3-Chlorphenyl-4,6-dimethyl-2-oxo-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
4,6-Diméthyl-2-oxo-2H-pyrane-5-carboxylate de 3-chlorophényle [French] [ACD/IUPAC Name]
(3-chlorophenyl) 2,4-dimethyl-6-oxopyran-3-carboxylate
3-chlorophenyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate (en)
681476-71-1 [RN]
AC1MBKJ1
AGN-PC-0KKIJP
AKOS004901669
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847268 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 412.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 169.5±27.7 °C
Index of Refraction: 1.573
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.47
ACD/KOC (pH 5.5): 1342.42
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.47
ACD/KOC (pH 7.4): 1342.42
Polar Surface Area: 53 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 209.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-007  (Modified Grain method)
    Subcooled liquid VP: 7.56E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  174.3
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6166
   Biowin6 (MITI Non-Linear Model):   0.4259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1631
 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):  0.00101 Pa (7.56E-006 mm Hg)
  Log Koa (Koawin est  ): 7.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  3.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0971 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.000316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5991 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.6
      Log Koc:  2.468 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3155  hours   (131.4 days)
    Half-Life from Model Lake : 3.455E+004  hours   (1440 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0229          0.41         1000       
   Water     25.8            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 884 hr

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