ChemSpider 2D Image | verrucosidin | C24H32O6

verrucosidin

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID4941929

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(+)-verrucosidin
2,5:3,4-Dianhydro-1,6-dideoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol [ACD/IUPAC Name]
2,5:3,4-Dianhydro-1,6-didesoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol [German] [ACD/IUPAC Name]
2,5:3,4-Dianhydro-1,6-didésoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-méthoxy-3,5-diméthyl-2-oxo-2H-pyran-6-yl)-3-méthyl-2-oxiranyl]-2-méthyl-1,3-pentadién-1-yl}-4-méthyl-D-altritol [French] [ACD/IUPAC Name]
4-Methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-{(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hex-2-yl]penta-2,4-dien-2-yl}oxiran-2-yl]-2H-pyran-2-one (non-preferred name)
D-Altritol, 2,5:3,4-dianhydro-1,6-dideoxy-2-C-((1E,3E)-4-((2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyloxiranyl)-2-methyl-1,3-pentadienyl)-4-C-methyl-
verrucosidin [Wiki]
2H-Pyran-2-one, 6-(3-(1,3-dimethyl-4-(2,4,5-trimethyl-3,6-dioxabicyclo(3.1.0)hex-2-yl)-1,3-butadienyl)-2-methyloxiranyl)-4-methoxy-3,5-dimethyl-, (1S-(1α,2α(1E(2S*,3R*),4α,5α)))-
88389-71-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512656/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 242.6±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.00
ACD/KOC (pH 5.5): 1505.26
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.00
ACD/KOC (pH 7.4): 1505.26
Polar Surface Area: 70 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 349.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-010  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  5.709
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Methacrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2178
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7479  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7686
 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):  5.87E-006 Pa (4.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 451.4110 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.060 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   538.346252 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      3.065 Min
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.14
      Log Koc:  1.325 

 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 = 1.668 (BCF = 46.61)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.563E+007  hours   (3.151E+006 days)
    Half-Life from Model Lake :  8.25E+008  hours   (3.438E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.000368        0.0469       1000       
   Water     8.21            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.284           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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