ChemSpider 2D Image | ovalicin | C16H26O5

ovalicin

  • Molecular FormulaC16H26O5
  • Average mass298.375 Da
  • Monoisotopic mass298.178009 Da
  • ChemSpider ID4451121
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3R,4R)-3,4-Dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexanon [German] [ACD/IUPAC Name]
(2S,3R,4R)-3,4-Dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexanone [ACD/IUPAC Name]
(2S,3R,4R)-3,4-Dihydroxy-2-méthoxy-4-méthyl-3-[(2S,3R)-2-méthyl-3-(3-méthyl-2-butén-1-yl)-2-oxiranyl]cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-, (2S,3R,4R)- [ACD/Index Name]
ovalicin
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one
3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
9006-59-1 [RN]
OVA

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

LI7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 419.0±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: 146.7±22.2 °C
Index of Refraction: 1.528
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.22
ACD/KOC (pH 5.5): 472.30
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.22
ACD/KOC (pH 7.4): 472.30
Polar Surface Area: 79 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 254.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  75.68
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.744E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6342
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8636  (months      )
   Biowin4 (Primary Survey Model) :   2.9152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6795
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8725 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.912 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.175E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.869  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.301 (BCF = 20.01)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+010  hours   (4.551E+008 days)
    Half-Life from Model Lake : 1.191E+011  hours   (4.964E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.19e-006       0.474        1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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