Found 65 results

Search term: MF = 'C_{24}H_{34}N_{2}O_{9}'
ChemSpider 2D Image | (2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}methyl)-2-[(2E)-3-{5-[3-(2-hydroxyethoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-methyl-2-propen-1-yl]tetrahydro-2H-pyran-3,4-diol (no n-preferred name) | C24H34N2O9

(2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}methyl)-2-[(2E)-3-{5-[3-(2-hydroxyethoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-methyl-2-propen-1-yl]tetrahydro-2H-pyran-3,4-diol (no n-preferred name)

  • Molecular FormulaC24H34N2O9
  • Average mass494.535 Da
  • Monoisotopic mass494.226440 Da
  • ChemSpider ID8728639

  • 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

(2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}methyl)-2-[(2E)-3-{5-[3-(2-hydroxyethoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-methyl-2-propen-1-yl]tetrahydro-2H-pyran-3,4-diol (no n-preferred name) [ACD/IUPAC Name]
(2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}methyl)-2-[(2E)-3-{5-[3-(2-hydroxyethoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-methyl-2-propen-1-yl]tetrahydro-2H-pyran-3,4-diol (no n-preferred name) [German] [ACD/IUPAC Name]
(2S,3R,4R,5S)-5-({(2S,3S)-3-[(2S,3S)-3-Hydroxy-2-butanyl]-2-oxiranyl}méthyl)-2-[(2E)-3-{5-[3-(2-hydroxyéthoxy)-1,2-oxazol-5-yl]-1,3-oxazol-2-yl}-2-méthyl-2-propén-1-yl]tétrahydro-2H-pyrane-3,4-diol (n on-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.4±35.7 °C
Index of Refraction: 1.579
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.54
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.54
Polar Surface Area: 164 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 374.0±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-019  (Modified Grain method)
    Subcooled liquid VP: 1.93E-016 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):  520.3
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4714e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -21.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5842
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4165
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.57E-014 Pa (1.93E-016 mm Hg)
  Log Koa (Koawin est  ): 21.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+008 
       Octanol/air (Koa) model:  5.26E+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 = 358.4658 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.484 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2115
      Log Koc:  3.325 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.076E-001  L/mol-sec
  Ka Half-Life at pH 7:       2.042  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.194E+019  hours   (2.997E+018 days)
    Half-Life from Model Lake : 7.847E+020  hours   (3.27E+019 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       2.33e-006       0.216        1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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