ChemSpider 2D Image | [(3R,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-Tetramethyl-3-vinyldodecahydro-1H-benzo[f]chromen-7-yl]methyl alpha-L-arabinopyranoside | C25H42O6

[(3R,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-Tetramethyl-3-vinyldodecahydro-1H-benzo[f]chromen-7-yl]methyl α-L-arabinopyranoside

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID9537579

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[(3R,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-Tetramethyl-3-vinyldodecahydro-1H-benzo[f]chromen-7-yl]methyl α-L-arabinopyranoside [ACD/IUPAC Name]
[(3R,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-Tetramethyl-3-vinyldodecahydro-1H-benzo[f]chromen-7-yl]methyl-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
α-L-Arabinopyranoside de [(3R,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tétraméthyl-3-vinyldodécahydro-1H-benzo[f]chromén-7-yl]méthyle [French] [ACD/IUPAC Name]
α-L-Arabinopyranoside, [(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-1H-naphtho[2,1-b]pyran-7-yl]methyl [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518936/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2740.84
ACD/KOC (pH 5.5): 10056.16
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2740.83
ACD/KOC (pH 7.4): 10056.12
Polar Surface Area: 88 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 374.1±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):  523.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.12E-012 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):  0.5886
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  955.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -11.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8353  (months      )
   Biowin4 (Primary Survey Model) :   2.9603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4677
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1106
 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):  4.16E-010 Pa (3.12E-012 mm Hg)
  Log Koa (Koawin est  ): 15.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+003 
       Octanol/air (Koa) model:  1.79E+003 
   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 = 110.5631 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  30.36
      Log Koc:  1.482 

 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 = 2.433 (BCF = 271.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+010  hours   (1.297E+009 days)
    Half-Life from Model Lake : 3.395E+011  hours   (1.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0318          2.29         1000       
   Water     10.9            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  3.86            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement