ChemSpider 2D Image | CYMAL(R)-5 | C23H42O11

CYMAL(R)-5

  • Molecular FormulaC23H42O11
  • Average mass494.573 Da
  • Monoisotopic mass494.272705 Da
  • ChemSpider ID4484329
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

250692-65-0 [RN]
4-O-α-D-Glucopyranosyl-β-D-glucopyranoside de 5-cyclohexylpentyle [French] [ACD/IUPAC Name]
5-Cyclohexylpentyl 4-O-α-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
5-CYCLOHEXYLPENTYL β-D-MALTOSIDE
5-Cyclohexylpentyl-4-O-α-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Cyclohexyl-pentyl-maltoside
CYMAL(R)-5
MFCD09750882 [MDL number]
β-D-Glucopyranoside, 5-cyclohexylpentyl 4-O-α-D-glucopyranosyl- [ACD/Index Name]
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CM5 [DBID]
PubChem Substance ID 24846981 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 715.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 386.7±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.45
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.45
Polar Surface Area: 179 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 361.8±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-021  (Modified Grain method)
    Subcooled liquid VP: 4.04E-018 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):  800.6
       log Kow used: -0.02 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-021  atm-m3/mole
   Group Method:   5.73E-042  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -19.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2338
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1913  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9560
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7522
 Ready Biodegradability Prediction:   YES

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-016 Pa (4.04E-018 mm Hg)
  Log Koa (Koawin est  ): 19.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+009 
       Octanol/air (Koa) model:  5.36E+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 = 157.5058 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  16.98
      Log Koc:  1.230 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+018  hours   (5.07E+016 days)
    Half-Life from Model Lake : 1.328E+019  hours   (5.531E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.012           1.63         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 562 hr




                    

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