Found 107 results

Search term: MF = 'C_{28}H_{46}O_{6}'

ChemSpider 2D Image | (3R)-3-Methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-1-penten-3-yl 3-O-acetyl-6-deoxy-beta-D-galactopyranoside | C28H46O6

(3R)-3-Methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-1-penten-3-yl 3-O-acetyl-6-deoxy-β-D-galactopyranoside

  • Molecular FormulaC28H46O6
  • Average mass478.661 Da
  • Monoisotopic mass478.329437 Da
  • ChemSpider ID9887416
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3R)-3-Methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-1-penten-3-yl 3-O-acetyl-6-deoxy-β-D-galactopyranoside [ACD/IUPAC Name]
(3R)-3-Methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-1-penten-3-yl-3-O-acetyl-6-desoxy-β-D-galactopyranosid [German] [ACD/IUPAC Name]
3-O-Acétyl-6-désoxy-β-D-galactopyranoside de (3R)-3-méthyl-5-[(1S,4aS,8aS)-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-1-pentén-3-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (1R)-1-methyl-1-[2-[(1S,4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]ethyl]-2-propen-1-yl 6-deoxy-, 3-acetate [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463564/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 171.4±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42888.46
ACD/KOC (pH 5.5): 72013.16
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42888.18
ACD/KOC (pH 7.4): 72012.69
Polar Surface Area: 85 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 434.1±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-014  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  0.001247
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -10.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2352
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9478  (months      )
   Biowin4 (Primary Survey Model) :   3.1652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4524
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2467
 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):  9.79E-010 Pa (7.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  5.25E+004 
   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 = 180.7008 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  130.4
      Log Koc:  2.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.616 (BCF = 4.127e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+009  hours   (5.872E+007 days)
    Half-Life from Model Lake : 1.537E+010  hours   (6.405E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00448         0.44         1000       
   Water     1.62            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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