ChemSpider 2D Image | Procumbide | C15H22O10

Procumbide

  • Molecular FormulaC15H22O10
  • Average mass362.329 Da
  • Monoisotopic mass362.121307 Da
  • ChemSpider ID10239053

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,1bS,2S,5aS,6S,6aS)-5a,6-Dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1aR,1bS,2S,5aS,6S,6aS)-5a,6-Dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
20486-27-5 [RN]
Procumbide
β-D-Glucopyranoside de (1aR,1bS,2S,5aS,6S,6aS)-5a,6-dihydroxy-1a-méthyl-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-2-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aR,1bS,2S,5aS,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-2-yl [ACD/Index Name]
[20486-27-5] [RN]
MFCD26406095

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

5F233693T3 [DBID]
UNII:5F233693T3 [DBID]
UNII-5F233693T3 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 648.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.5±6.0 kJ/mol
    Flash Point: 345.9±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: -3.39
    ACD/LogD (pH 5.5): -3.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 162 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 97.3±5.0 dyne/cm
    Molar Volume: 209.6±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) =  -4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 5.28E-013 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: -4.07 (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
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.07  (KowWin est)
  Log Kaw used:  -18.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7552
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0431
 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):  7.04E-011 Pa (5.28E-013 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+004 
       Octanol/air (Koa) model:  204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1201 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 :  8.281E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.652  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.44E+017  hours   (1.85E+016 days)
    Half-Life from Model Lake : 4.844E+018  hours   (2.018E+017 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       9.21e-008       1.32         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement