ChemSpider 2D Image | 6-Cyclopentyl-6-{2-[3-fluoro-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl}dihydro-2H-pyran-2,4(3H)-dione | C22H27FO5

6-Cyclopentyl-6-{2-[3-fluoro-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl}dihydro-2H-pyran-2,4(3H)-dione

  • Molecular FormulaC22H27FO5
  • Average mass390.445 Da
  • Monoisotopic mass390.184265 Da
  • ChemSpider ID10693496

More details:

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

2H-Pyran-2,4(3H)-dione, 6-cyclopentyl-6-[2-[3-fluoro-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl]dihydro- [ACD/Index Name]
6-Cyclopentyl-6-{2-[3-fluor-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl}dihydro-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
6-Cyclopentyl-6-{2-[3-fluoro-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethyl}dihydro-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
6-Cyclopentyl-6-{2-[3-fluoro-4-(2-méthyl-1,3-dioxolan-2-yl)phényl]éthyl}dihydro-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC 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: 549.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 275.6±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.67
ACD/KOC (pH 5.5): 931.24
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.60
ACD/KOC (pH 7.4): 930.56
Polar Surface Area: 62 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 317.7±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  0.07269
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0752
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9492
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  260 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2953 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.1
      Log Koc:  2.664 

 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 = 3.523 (BCF = 3334)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+008  hours   (6.916E+006 days)
    Half-Life from Model Lake : 1.811E+009  hours   (7.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.000435        9.76         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.3            8.64e+003    1000       
   Sediment  26.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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