ChemSpider 2D Image | modiolide B | C10H14O3

modiolide B

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID9919963

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3Z,5R,6E,10R)-5-Hydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-on [German] [ACD/IUPAC Name]
(3Z,5R,6E,10R)-5-Hydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one [ACD/IUPAC Name]
(3Z,5R,6E,10R)-5-Hydroxy-10-méthyl-5,8,9,10-tétrahydro-2H-oxécin-2-one [French] [ACD/IUPAC Name]
2H-Oxecin-2-one, 5,8,9,10-tetrahydro-5-hydroxy-10-methyl-, (3Z,5R,6E,10R)- [ACD/Index Name]
modiolide B
4R-hydroxy-2Z,5E-decadien-9R-olide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 165.3±20.7 °C
Index of Refraction: 1.490
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.64
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.64
Polar Surface Area: 47 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 168.5±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-006  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  2.304e+005
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9937
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7644
   Biowin6 (MITI Non-Linear Model):   0.7433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6059
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 6.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  5.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  4.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1571 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.08
      Log Koc:  1.082 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.331E+004  hours   (3888 days)
    Half-Life from Model Lake : 1.018E+006  hours   (4.242E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0792          0.922        1000       
   Water     44              360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 412 hr

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