ChemSpider 2D Image | (1S,2R,5S,6S,9S,10S)-10-Hexyl-11,12-dioxatricyclo[7.2.1.0~1,6~]dodecane-2,5-diol | C16H28O4

(1S,2R,5S,6S,9S,10S)-10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol

  • Molecular FormulaC16H28O4
  • Average mass284.391 Da
  • Monoisotopic mass284.198761 Da
  • ChemSpider ID9110215

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,5S,6S,9S,10S)-10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecan-2,5-diol [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,9S,10S)-10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol [ACD/IUPAC Name]
(1S,2R,5S,6S,9S,10S)-10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodécane-2,5-diol [French] [ACD/IUPAC Name]
2H-3,9a-Epoxy-1-benzoxepin-6,9-diol, 2-hexyloctahydro-, (2S,3S,5aS,6S,9R,9aS)- [ACD/Index Name]
(2S,3S,5aS,6S,9R,9aS)-2-hexyloctahydro-2H-3,9a-epoxy-1-benzoxepine-6,9-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512855/
koninginin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±6.0 kJ/mol
Flash Point: 227.7±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.90
ACD/KOC (pH 5.5): 1425.71
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.90
ACD/KOC (pH 7.4): 1425.71
Polar Surface Area: 59 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 246.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-007 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):  8.25
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.763E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1594
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6475
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2973
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5933 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.242 (BCF = 174.6)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.405E+007  hours   (1.419E+006 days)
    Half-Life from Model Lake : 3.714E+008  hours   (1.548E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00344         3            1000       
   Water     15.9            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.38            3.24e+003    0          
     Persistence Time: 785 hr

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