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Search term: MF = 'C_{15}H_{17}ClO_{3}'
ChemSpider 2D Image | 6-(4-Chlorophenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dione | C15H17ClO3

6-(4-Chlorophenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dione

  • Molecular FormulaC15H17ClO3
  • Average mass280.747 Da
  • Monoisotopic mass280.086609 Da
  • ChemSpider ID475738

More details:

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

2H-Pyran-2,4(3H)-dione, 6-(4-chlorophenyl)-3-ethyldihydro-5,5-dimethyl- [ACD/Index Name]
2H-Pyran-2,4(3H)-dione, dihydro-6-(4-chlorophenyl)-3-ethyl-5,5-dimethyl-
6-(4-Chlorophenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
6-(4-Chlorophényl)-3-éthyl-5,5-diméthyldihydro-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
361374-70-1 [RN]
6-(4-chlorophenyl)-3-ethyl-5,5-dimethyl-3H-5,6-dihydropyran-2,4-dione
6-(4-Chloro-phenyl)-3-ethyl-5,5-dimethyl-dihydro-pyran-2,4-dione
6-(4-chlorophenyl)-3-ethyl-5,5-dimethyloxane-2,4-dione

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

A2383/0100819 [DBID]
EU-0019163 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 173.0±27.7 °C
Index of Refraction: 1.513
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.79
ACD/KOC (pH 5.5): 1076.30
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.78
ACD/KOC (pH 7.4): 1076.22
Polar Surface Area: 43 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 242.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  6.066
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4285
   Biowin2 (Non-Linear Model)     :   0.2516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4984
   Biowin6 (MITI Non-Linear Model):   0.2653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6424
 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):  0.000907 Pa (6.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.00621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1817 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  610.2
      Log Koc:  2.785 

 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 = 2.381 (BCF = 240.7)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+005  hours   (4231 days)
    Half-Life from Model Lake : 1.108E+006  hours   (4.617E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0667          13.4         1000       
   Water     11.8            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  2.78            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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