ChemSpider 2D Image | (2E)-4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-({3-[(2S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoic acid | C17H28O7

(2E)-4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-({3-[(2S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoic acid

  • Molecular FormulaC17H28O7
  • Average mass344.400 Da
  • Monoisotopic mass344.183502 Da
  • ChemSpider ID4957568
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres


More details:






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

(2E)-4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-({3-[(2S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-({3-[(2S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butensäure [German] [ACD/IUPAC Name]
Acide (2E)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-({3-[(2S)-3-hydroxy-2-butanyl]-2-oxiranyl}méthyl)tétrahydro-2H-pyran-2-yl]-3-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-4-(tetrahydro-3,4-dihydroxy-5-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-2H-pyran-2-yl)-, (2S-(2α(E),3β,4β,5α(2R*,3R*(1R*,2R*))))-
66262-68-8 [RN]
Monic acid A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 202.6±22.2 °C
Index of Refraction: 1.548
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.21
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 271.0±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-011 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):  1.728e+004
       log Kow used: -0.02 (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:
       Epoxides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-019  atm-m3/mole
   Group Method:   8.88E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.534E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -16.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4377
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2652  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4314
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  9.18E+003 
   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 = 102.1195 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  10
      Log Koc:  1.000 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+015  hours   (7.244E+013 days)
    Half-Life from Model Lake : 1.897E+016  hours   (7.902E+014 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       1.32e-006       1.5          1000       
   Water     34.1            208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr




                    

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