ChemSpider 2D Image | Coatline A | C21H24O10

Coatline A

  • Molecular FormulaC21H24O10
  • Average mass436.409 Da
  • Monoisotopic mass436.136932 Da
  • ChemSpider ID10306388

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-{2,6-dihydroxy-3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2,6-dihydroxy-3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2,6-dihydroxy-3-[2-hydroxy-3-(4-hydroxyphényl)propanoyl]phényl}-D-glucitol [French] [ACD/IUPAC Name]
Coatline A
D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-[2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]phenyl]-, (1S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 815.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 286.9±27.8 °C
Index of Refraction: 1.707
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 35.68
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.71
Polar Surface Area: 188 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 87.6±3.0 dyne/cm
Molar Volume: 273.1±3.0 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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-021  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  3.718e+004
       log Kow used: -0.86 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.378E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -22.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3950
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5638
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4496
 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):  3.04E-016 Pa (2.28E-018 mm Hg)
  Log Koa (Koawin est  ): 21.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+009 
       Octanol/air (Koa) model:  8.95E+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 = 278.3245 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.670 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  728.4
      Log Koc:  2.862 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+021  hours   (5.504E+019 days)
    Half-Life from Model Lake : 1.441E+022  hours   (6.004E+020 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       2.03e-005       0.922        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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