ChemSpider 2D Image | (1R,4S,9S,13S)-5,5,9,13-Tetramethyl-14,16-dioxatetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane | C18H30O2

(1R,4S,9S,13S)-5,5,9,13-Tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID9283809

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,4S,9S,13S)-5,5,9,13-Tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan [German] [ACD/IUPAC Name]
(1R,4S,9S,13S)-5,5,9,13-Tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane [ACD/IUPAC Name]
(1R,4S,9S,13S)-5,5,9,13-Tétraméthyl-14,16-dioxatétracyclo[11.2.1.01,10.04,9]hexadécane [French] [ACD/IUPAC Name]
5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-, (3S,5aR,7aS,11aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 122.3±12.8 °C
Index of Refraction: 1.521
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5067.80
ACD/KOC (pH 5.5): 15613.58
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5067.80
ACD/KOC (pH 7.4): 15613.58
Polar Surface Area: 18 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 265.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  0.3507
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8155
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7180  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2148
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7297 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1095
      Log Koc:  3.040 

 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 = 3.510 (BCF = 3232)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.51  hours   (2.48 days)
    Half-Life from Model Lake :      789.1  hours   (32.88 days)

 Removal In Wastewater Treatment:
    Total removal:              87.91  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.10  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.042           6.01         1000       
   Water     2.77            4.32e+003    1000       
   Soil      61.2            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 6.78e+003 hr

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