ChemSpider 2D Image | (1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorophenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane | C21H27FO4

(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorophenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

  • Molecular FormulaC21H27FO4
  • Average mass362.435 Da
  • Monoisotopic mass362.189331 Da
  • ChemSpider ID9036662

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorophenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorophényl)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécane [French] [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan [German] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10-(4-fluorophenyl)decahydro-3,6,9-trimethyl-, (3S,5aS,6R,8aS,9R,10S,12R,12aR)- [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: 432.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 224.8±24.6 °C
Index of Refraction: 1.560
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2041.83
ACD/KOC (pH 5.5): 8145.34
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2041.83
ACD/KOC (pH 7.4): 8145.34
Polar Surface Area: 37 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 293.8±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.1779
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.712E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2976
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2170
 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):  0.000923 Pa (6.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.0671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3892 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.047E+004
      Log Koc:  4.703 

 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 = 3.327 (BCF = 2124)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.333E+004  hours   (3056 days)
    Half-Life from Model Lake : 8.002E+005  hours   (3.334E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0141          5.3          1000       
   Water     2.93            4.32e+003    1000       
   Soil      73.7            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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