ChemSpider 2D Image | (+)-integrasone | C14H20O5

(+)-integrasone

  • Molecular FormulaC14H20O5
  • Average mass268.306 Da
  • Monoisotopic mass268.131073 Da
  • ChemSpider ID2278725

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(+)-integrasone
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxyoxireno[f]isobenzofuran-3(1aH)-one
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydrooxireno[f][2]benzofuran-3(1aH)-on [German] [ACD/IUPAC Name]
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydrooxireno[f][2]benzofuran-3(1aH)-one [ACD/IUPAC Name]
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,6-dihydroxy-2,5,6,6a-tétrahydrooxiréno[f][2]benzofuran-3(1aH)-one [French] [ACD/IUPAC Name]
689278-00-0 [RN]
Integrasone [Wiki]
Oxireno[f]isobenzofuran-3(1aH)-one, 5-hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxy-, (1aR,2R,5R,6R,6aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513386/

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

AIDS210601 [DBID]
AIDS-210601 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 205.8±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.43
ACD/KOC (pH 5.5): 482.99
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.43
ACD/KOC (pH 7.4): 482.98
Polar Surface Area: 79 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 203.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  510.7
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22517 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3561  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2078  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8911
   Biowin6 (MITI Non-Linear Model):   0.6563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9461
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6113 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (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 = 0.709 (BCF = 5.122)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+009  hours   (4.838E+007 days)
    Half-Life from Model Lake : 1.267E+010  hours   (5.278E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00234         0.499        1000       
   Water     24.3            208          1000       
   Soil      75.6            416          1000       
   Sediment  0.0666          1.87e+003    0          
     Persistence Time: 427 hr

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