ChemSpider 2D Image | (7E)-4,7-Dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-one | C10H16O4

(7E)-4,7-Dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-one

  • Molecular FormulaC10H16O4
  • Average mass200.232 Da
  • Monoisotopic mass200.104858 Da
  • ChemSpider ID4943192

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-4,7-Dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-on [German] [ACD/IUPAC Name]
(7E)-4,7-Dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-one [ACD/IUPAC Name]
(7E)-4,7-Dihydroxy-10-méthyl-3,4,5,6,9,10-hexahydro-2H-oxécin-2-one [French] [ACD/IUPAC Name]
2H-Oxecin-2-one, 3,4,5,6,9,10-hexahydro-4,7-dihydroxy-10-methyl-, (7E)- [ACD/Index Name]
140460-53-3 [RN]
2H-Oxcein-2-one, 3,4,7,8,9,10-hexahydro-4,7-dihydroxy-10-methyl-
Decarestrictine C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±6.0 kJ/mol
Flash Point: 167.7±22.2 °C
Index of Refraction: 1.508
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.20
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.20
Polar Surface Area: 67 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 170.2±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  7.31e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19810 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1439
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2168  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8928
   Biowin6 (MITI Non-Linear Model):   0.8738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7192
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 6.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  2.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.000196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5046 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.843 (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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+005  hours   (6588 days)
    Half-Life from Model Lake : 1.725E+006  hours   (7.187E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.141           1.47         1000       
   Water     43.9            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 400 hr

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