ChemSpider 2D Image | (5S)-2,5-Anhydro-4-deoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaen-1-yl]-D-erythro-pentonic acid | C25H30O6

(5S)-2,5-Anhydro-4-deoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaen-1-yl]-D-erythro-pentonic acid

  • Molecular FormulaC25H30O6
  • Average mass426.502 Da
  • Monoisotopic mass426.204254 Da
  • ChemSpider ID4952792
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(5S)-2,5-Anhydro-4-deoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaen-1-yl]-D-erythro-pentonic acid [ACD/IUPAC Name]
(5S)-2,5-Anhydro-4-desoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaen-1-yl]-D-erythro-pentonsäure [German] [ACD/IUPAC Name]
Acide (5S)-2,5-anhydro-4-désoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-méthyl-13,14-dioxo-1,3,5,7,9,11,15-nonadécaheptaén-1-yl]-D-érythro-pentonique [French] [ACD/IUPAC Name]
D-erythro-Pentonic acid, 2,5-anhydro-4-deoxy-5-C-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaen-1-yl]-, (5S)- [ACD/Index Name]
(2R,3R,5S)-3-HYDROXY-5-[(1E,3E,5E,7E,9E,11E,15E)-17-METHYL-13,14-DIOXONONADECA-1,3,5,7,9,11,15-HEPTAEN-1-YL]OXOLANE-2-CARBOXYLIC ACID
(5S)-2,5-anhydro-4-deoxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaen-1-yl]-D-erythro-pentonic acid
185846-15-5 [RN]
2-Furancarboxylic acid, tetrahydro-3-hydroxy-5-(17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaenyl)-, (2α,3β,5α(1E,3E,5E,7E,9E,11E,15E))-(partial)-
cochliobolic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 218.6±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.02
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 361.8±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 6.99E-013 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):  0.2433
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.882E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -16.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4316
 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):  9.32E-011 Pa (6.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+004 
       Octanol/air (Koa) model:  1.26E+009 
   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 = 313.5909 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 316.2509 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.558 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.351 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.453750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.022500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   221.397 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   205.701 Min (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    :  38.21
      Log Koc:  1.582 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.422E+014  hours   (2.259E+013 days)
    Half-Life from Model Lake : 5.915E+015  hours   (2.465E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       5.63e-005       0.67         1000       
   Water     8.08            360          1000       
   Soil      57              720          1000       
   Sediment  34.9            3.24e+003    0          
     Persistence Time: 1.15e+003 hr




                    

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