ChemSpider 2D Image | (1S,4S,4aR,8aS)-1,6-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 6-O-acetyl-beta-D-galactopyranoside | C28H46O7

(1S,4S,4aR,8aS)-1,6-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 6-O-acetyl-β-D-galactopyranoside

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID20568657

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4S,4aR,8aS)-1,6-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 6-O-acetyl-β-D-galactopyranoside [ACD/IUPAC Name]
(1S,4S,4aR,8aS)-1,6-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl-6-O-acetyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 6-O-acetyl-β-D-galactopyranoside
6-O-Acétyl-β-D-galactopyranoside de (1S,4S,4aR,8aS)-1,6-diméthyl-4-[(2R)-6-méthyl-5-heptén-2-yl]-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (1S,4S,4aR,8aS)-4-[(1R)-1,5-dimethyl-4-hexen-1-yl]-1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-1-naphthalenyl, 6-acetate [ACD/Index Name]
lemnaloside A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 185.7±23.6 °C
Index of Refraction: 1.539
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32121.19
ACD/KOC (pH 5.5): 58552.54
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32120.91
ACD/KOC (pH 7.4): 58552.02
Polar Surface Area: 105 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 429.6±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-016  (Modified Grain method)
    Subcooled liquid VP: 4.04E-014 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):  0.0009245
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2838
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4291
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3193
 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):  5.39E-012 Pa (4.04E-014 mm Hg)
  Log Koa (Koawin est  ): 18.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+005 
       Octanol/air (Koa) model:  1.13E+006 
   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 = 264.9169 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.070 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  302.2
      Log Koc:  2.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.641 (BCF = 4.371e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+010  hours   (1.172E+009 days)
    Half-Life from Model Lake : 3.068E+011  hours   (1.278E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0038          0.241        1000       
   Water     2.19            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3e+003 hr

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