ChemSpider 2D Image | 4,8-Anhydro-2,6,9-trideoxy-7-O-[(2E,4S)-4-hydroxyoct-2-enoyl]-2,4,6-trimethyl-L-arabino-L-manno-nononic acid | C20H34O8

4,8-Anhydro-2,6,9-trideoxy-7-O-[(2E,4S)-4-hydroxyoct-2-enoyl]-2,4,6-trimethyl-L-arabino-L-manno-nononic acid

  • Molecular FormulaC20H34O8
  • Average mass402.479 Da
  • Monoisotopic mass402.225372 Da
  • ChemSpider ID9684402

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3S)-3-Hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-{[(2E,4S)-4-hydroxy-2-octenoyl]oxy}-2,4,6-trimethyltetrahydro-2H-pyran-2-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
(2R,3S)-3-Hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-{[(2E,4S)-4-hydroxy-2-octenoyl]oxy}-2,4,6-trimethyltetrahydro-2H-pyran-2-yl]-2-methylpropansäure [German] [ACD/IUPAC Name]
4,8-Anhydro-2,6,9-trideoxy-7-O-[(2E,4S)-4-hydroxyoct-2-enoyl]-2,4,6-trimethyl-L-arabino-L-manno-nononic acid
Acide (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-{[(2E,4S)-4-hydroxy-2-octenoyl]oxy}-2,4,6-triméthyltétrahydro-2H-pyran-2-yl]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
L-arabino-L-manno-Nononic acid, 4,8-anhydro-2,6,9-trideoxy-7-O-[(2E,4S)-4-hydroxy-1-oxo-2-octen-1-yl]-2,6-dimethyl-4-C-methyl- [ACD/Index Name]
Botcinic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496242/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 193.6±23.6 °C
Index of Refraction: 1.528
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.73
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 332.1±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  71.91
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9188e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3720  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3758  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6526
   Biowin6 (MITI Non-Linear Model):   0.1704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1229
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 18.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  9.89E+005 
   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 = 116.5902 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 119.2502 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.101 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-004  L/mol-sec
  Kb Half-Life at pH 8:     107.076  years  
  Kb Half-Life at pH 7:    1070.760  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.637E+014  hours   (3.599E+013 days)
    Half-Life from Model Lake : 9.422E+015  hours   (3.926E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       3.64e-005       2.11         1000       
   Water     20.6            208          1000       
   Soil      79.4            416          1000       
   Sediment  0.0987          1.87e+003    0          
     Persistence Time: 452 hr

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