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Search term: YNTIAHRXSYOOOL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1Z,3S,5R,6S)-1-[(2S,3S,4R)-3-Acetoxy-4-methoxy-6-oxotetrahydro-2H-pyran-2-yl]-1-heptene-3,5,6-triyl triacetate | C21H30O11

(1Z,3S,5R,6S)-1-[(2S,3S,4R)-3-Acetoxy-4-methoxy-6-oxotetrahydro-2H-pyran-2-yl]-1-heptene-3,5,6-triyl triacetate

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID9651457
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1Z,3S,5R,6S)-1-[(2S,3S,4R)-3-Acetoxy-4-methoxy-6-oxotetrahydro-2H-pyran-2-yl]-1-hepten-3,5,6-triyl-triacetat [German] [ACD/IUPAC Name]
(1Z,3S,5R,6S)-1-[(2S,3S,4R)-3-Acetoxy-4-methoxy-6-oxotetrahydro-2H-pyran-2-yl]-1-heptene-3,5,6-triyl triacetate [ACD/IUPAC Name]
Triacétate de (1Z,3S,5R,6S)-1-[(2S,3S,4R)-3-acétoxy-4-méthoxy-6-oxotétrahydro-2H-pyran-2-yl]-1-heptène-3,5,6-triyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 239.1±30.2 °C
Index of Refraction: 1.492
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 114.51
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.51
Polar Surface Area: 141 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 372.6±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  644.1
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2333.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -13.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3213  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0377
   Biowin6 (MITI Non-Linear Model):   0.8272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3404
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0842 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.6842 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.309 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.214 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.73E+004
      Log Koc:  4.675 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.834E+012  hours   (1.597E+011 days)
    Half-Life from Model Lake : 4.182E+013  hours   (1.743E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.07e-007       1.17         1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr




                    

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