ChemSpider 2D Image | (−)-A26771B | C20H30O7

(−)-A26771B

  • Molecular FormulaC20H30O7
  • Average mass382.448 Da
  • Monoisotopic mass382.199158 Da
  • ChemSpider ID9318548

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(−)-A26771B
4-{[(3E,6S,16R)-16-Methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3E,6S,16R)-16-Methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
56448-20-5 [RN]
A-26771B
Acide 4-{[(3E,6S,16R)-16-méthyl-2,5-dioxooxacyclohexadéc-3-én-6-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 1-[(3E,6S,16R)-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl] ester
Butanedioic acid, mono[(3E,6S,16R)-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl] ester [ACD/Index Name]
QH19TJ89BL
UNII:QH19TJ89BL
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 202.4±22.2 °C
Index of Refraction: 1.505
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 53.06
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 330.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.74E-009 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):  2.185
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9933
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9765  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8748
   Biowin6 (MITI Non-Linear Model):   0.7595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2012
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5232 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.64
      Log Koc:  1.855 

 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: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+010  hours   (9.776E+008 days)
    Half-Life from Model Lake :  2.56E+011  hours   (1.067E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000644        7.1          1000       
   Water     15.3            360          1000       
   Soil      81.2            720          1000       
   Sediment  3.51            3.24e+003    0          
     Persistence Time: 808 hr

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