ChemSpider 2D Image | beta-D-glucosyl crocetin | C26H34O9

β-D-glucosyl crocetin

  • Molecular FormulaC26H34O9
  • Average mass490.543 Da
  • Monoisotopic mass490.220276 Da
  • ChemSpider ID8543747

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-Carboxy-2,6,11-trimethyl-2,4,6,8,10,12,14-hexadecaheptaenoyl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-Carboxy-2,6,11-trimethyl-2,4,6,8,10,12,14-hexadecaheptaenoyl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-Carboxy-2,6,11-triméthyl-2,4,6,8,10,12,14-hexadecaheptaenoyl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
58050-17-2 [RN]
Crocetin β-D-glucosyl ester
β-D-Glucopyranose, 1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethyl-1-oxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl]- [ACD/Index Name]
β-D-glucosyl crocetin
1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-β-D-glucopyranose
all-trans-crocetin mono(β-D-glucosyl) ester
crocetin mono(β-D-glucosyl) ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 743.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 245.9±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 12.57
ACD/KOC (pH 5.5): 120.49
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 154 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 383.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-020  (Modified Grain method)
    Subcooled liquid VP: 1.28E-017 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):  1.651
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2323e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-020  atm-m3/mole
   Group Method:   3.15E-032  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.8590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2511  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2626  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5988
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6382
 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):  1.71E-015 Pa (1.28E-017 mm Hg)
  Log Koa (Koawin est  ): 21.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+009 
       Octanol/air (Koa) model:  6.55E+008 
   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 = 434.5834 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.721 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.932501 E-17 cm3/molecule-sec
      Half-Life =     0.068 Days (at 7E11 mol/cm3)
      Half-Life =      1.624 Hrs
   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    :  104.3
      Log Koc:  2.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.745E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.258  years  
  Kb Half-Life at pH 7:      12.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+016  hours   (1.414E+015 days)
    Half-Life from Model Lake : 3.703E+017  hours   (1.543E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0508          0.433        1000       
   Water     24.6            208          1000       
   Soil      74.4            416          1000       
   Sediment  0.932           1.87e+003    0          
     Persistence Time: 320 hr

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