ChemSpider 2D Image | virescenoside Q | C26H42O7

virescenoside Q

  • Molecular FormulaC26H42O7
  • Average mass466.608 Da
  • Monoisotopic mass466.293060 Da
  • ChemSpider ID10282169

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,13α)-3-Hydroxypimara-7,15-dien-19-yl β-D-mannopyranoside [ACD/IUPAC Name]
(3β,13α)-3-Hydroxypimara-7,15-dien-19-yl-β-D-mannopyranosid [German] [ACD/IUPAC Name]
virescenoside Q
β-D-Mannopyranoside de (3β,13α)-3-hydroxypimara-7,15-dién-19-yle [French] [ACD/IUPAC Name]
β-D-Mannopyranoside, [(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2-hydroxy-1,4a,7-trimethyl-1-phenanthrenyl]methyl [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516996/
β-D-Mannopyranosido-19-isopimara-7,15-diene-3β-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 330.4±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.72
ACD/KOC (pH 5.5): 1043.76
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.72
ACD/KOC (pH 7.4): 1043.75
Polar Surface Area: 120 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 372.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-017  (Modified Grain method)
    Subcooled liquid VP: 4.93E-015 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):  4.68
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0725
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6782
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  6.57E-013 Pa (4.93E-015 mm Hg)
  Log Koa (Koawin est  ): 15.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+006 
       Octanol/air (Koa) model:  471 
   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 = 207.6530 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   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    :  1954
      Log Koc:  3.291 

 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 = 1.462 (BCF = 28.96)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+011  hours   (6.403E+009 days)
    Half-Life from Model Lake : 1.676E+012  hours   (6.985E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0195          0.42         1000       
   Water     20.3            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.307           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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