ChemSpider 2D Image | rengyolone | C8H10O3

rengyolone

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID8900897

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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Natural Product Updates

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

(3aS,7aS)-3a-Hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(3aS,7aS)-3a-Hydroxy-3,3a,7,7a-tétrahydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
rengyolone
(+)-cleroindicin F
(3As,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
[189264-47-9] [RN]
189264-47-9 [RN]
94535-01-0 [RN]
Cleroindicin F
MFCD20275213

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 332.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±6.0 kJ/mol
    Flash Point: 142.6±21.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.85
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.48
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.48
    Polar Surface Area: 47 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 113.3±3.0 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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000525  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  1e+006
       log Kow used: -1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9428e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1497
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5243
   Biowin6 (MITI Non-Linear Model):   0.4595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6149
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 9.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.000525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4399 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00105 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.616E+008  hours   (4.007E+007 days)
    Half-Life from Model Lake : 1.049E+010  hours   (4.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.06e-005       1.44         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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