ChemSpider 2D Image | 5-(3-{3-[4-(4,4-Difluorocyclohexyl)-2-propylphenoxy]propoxy}phenyl)-1,3-oxazolidine-2,4-dione | C27H31F2NO5

5-(3-{3-[4-(4,4-Difluorocyclohexyl)-2-propylphenoxy]propoxy}phenyl)-1,3-oxazolidine-2,4-dione

  • Molecular FormulaC27H31F2NO5
  • Average mass487.535 Da
  • Monoisotopic mass487.217041 Da
  • ChemSpider ID8088983

More details:

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

2,4-Oxazolidinedione, 5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]- [ACD/Index Name]
5-(3-{3-[4-(4,4-Difluorcyclohexyl)-2-propylphenoxy]propoxy}phenyl)-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-(3-{3-[4-(4,4-Difluorocyclohexyl)-2-propylphenoxy]propoxy}phenyl)-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
5-(3-{3-[4-(4,4-Difluorocyclohexyl)-2-propylphénoxy]propoxy}phényl)-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-(3-{3-[4-(4,4-Difluoro-cyclohexyl)-2-propyl-phenoxy]-propoxy}-phenyl)-oxazolidine-2,4-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332018/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 3655.23
ACD/KOC (pH 5.5): 10079.82
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 161.05
ACD/KOC (pH 7.4): 444.11
Polar Surface Area: 74 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 386.2±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-016  (Modified Grain method)
    Subcooled liquid VP: 7.61E-013 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):  0.0004372
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1886e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -7.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.5033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4359
 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):  1.01E-010 Pa (7.61E-013 mm Hg)
  Log Koa (Koawin est  ): 15.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2586 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.86E+006
      Log Koc:  6.456 

 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 = 4.303 (BCF = 2.01e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+006  hours   (2.002E+005 days)
    Half-Life from Model Lake : 5.243E+007  hours   (2.184E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.009           2.31         1000       
   Water     0.773           4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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