ChemSpider 2D Image | 3-C-Carboxy-2,4-dideoxy-2-[(4-nonyl-3-oxo-2,3-dihydro-2-furanyl)methyl]pentaric acid | C20H30O9

3-C-Carboxy-2,4-dideoxy-2-[(4-nonyl-3-oxo-2,3-dihydro-2-furanyl)methyl]pentaric acid

  • Molecular FormulaC20H30O9
  • Average mass414.447 Da
  • Monoisotopic mass414.188995 Da
  • ChemSpider ID8177406

More details:

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

3-C-Carboxy-2,4-dideoxy-2-[(4-nonyl-3-oxo-2,3-dihydro-2-furanyl)methyl]pentaric acid [ACD/IUPAC Name]
3-C-Carboxy-2,4-didesoxy-2-[(4-nonyl-3-oxo-2,3-dihydro-2-furanyl)methyl]pentarsäure [German] [ACD/IUPAC Name]
Acide 3-C-carboxy-2,4-didésoxy-2-[(4-nonyl-3-oxo-2,3-dihydro-2-furanyl)méthyl]pentarique [French] [ACD/IUPAC Name]
Pentaric acid, 3-C-carboxy-2,4-dideoxy-2-[(2,3-dihydro-4-nonyl-3-oxo-2-furanyl)methyl]- [ACD/Index 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: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 183.7±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 322.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-016  (Modified Grain method)
    Subcooled liquid VP: 5.04E-014 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):  232.3
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -18.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3523
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4322  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4902  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6720
   Biowin6 (MITI Non-Linear Model):   0.3108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  6.72E-012 Pa (5.04E-014 mm Hg)
  Log Koa (Koawin est  ): 20.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+005 
       Octanol/air (Koa) model:  6.5E+007 
   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 = 135.2460 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  122.4
      Log Koc:  2.088 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.93E+016  hours   (2.887E+015 days)
    Half-Life from Model Lake :  7.56E+017  hours   (3.15E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.7e-005        1.36         1000       
   Water     20.9            208          1000       
   Soil      79              416          1000       
   Sediment  0.0908          1.87e+003    0          
     Persistence Time: 450 hr

Click to predict properties on the Chemicalize site


Advertisement