ChemSpider 2D Image | 4-(4-Chlorophenyl)-6-methyl-3-phenyltetrahydro-2H-pyran-2-one | C18H17ClO2

4-(4-Chlorophenyl)-6-methyl-3-phenyltetrahydro-2H-pyran-2-one

  • Molecular FormulaC18H17ClO2
  • Average mass300.779 Da
  • Monoisotopic mass300.091705 Da
  • ChemSpider ID90435

More details:






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

2H-Pyran-2-one, 4-(4-chlorophenyl)tetrahydro-6-methyl-3-phenyl- [ACD/Index Name]
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, trans-
4-(4-Chlorophenyl)-6-methyl-3-phenyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
4-(4-Chlorophényl)-6-méthyl-3-phényltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-6-methyl-3-phenyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-(p-chlorophenyl)tetrahydro-6-methyl-3-phenyl-2h-pyran-2-one.
trans-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
(3-α,4-β,6-α)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-α,4-β,6-α)-
75115-73-0 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 241.1±24.2 °C
Index of Refraction: 1.569
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1171.81
ACD/KOC (pH 5.5): 5473.79
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1171.81
ACD/KOC (pH 7.4): 5473.79
Polar Surface Area: 26 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 254.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  1.69
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -4.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3579
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 8.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.000228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.0179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3495 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.132E+004
      Log Koc:  4.710 

 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 = 2.777 (BCF = 598.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1165  hours   (48.54 days)
    Half-Life from Model Lake : 1.285E+004  hours   (535.6 days)

 Removal In Wastewater Treatment:
    Total removal:              57.09  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.54  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       0.389           16.7         1000       
   Water     13.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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