ChemSpider 2D Image | (2R,6S)-4-Chloro-4-methyl-2,6-diphenyltetrahydro-2H-pyran | C18H19ClO

(2R,6S)-4-Chloro-4-methyl-2,6-diphenyltetrahydro-2H-pyran

  • Molecular FormulaC18H19ClO
  • Average mass286.796 Da
  • Monoisotopic mass286.112457 Da
  • ChemSpider ID8532149

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2R,6S)-4-Chlor-4-methyl-2,6-diphenyltetrahydro-2H-pyran [German] [ACD/IUPAC Name]
(2R,6S)-4-Chloro-4-methyl-2,6-diphenyltetrahydro-2H-pyran [ACD/IUPAC Name]
(2R,6S)-4-Chloro-4-méthyl-2,6-diphényltétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, 4-chlorotetrahydro-4-methyl-2,6-diphenyl-, (2R,6S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 202.5±22.8 °C
Index of Refraction: 1.587
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3791.04
ACD/KOC (pH 5.5): 12684.38
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3791.04
ACD/KOC (pH 7.4): 12684.38
Polar Surface Area: 9 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 249.1±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-006  (Modified Grain method)
    Subcooled liquid VP: 5.56E-005 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):  0.4106
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.268E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -4.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2245
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2154  (months      )
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5414
 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):  0.00741 Pa (5.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7972 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.053E+004
      Log Koc:  4.485 

 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 = 3.404 (BCF = 2538)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2909  hours   (121.2 days)
    Half-Life from Model Lake : 3.188E+004  hours   (1328 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0958          6.29         1000       
   Water     6.43            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement