ChemSpider 2D Image | 10-oxo-8-decenoic acid | C10H16O3

10-oxo-8-decenoic acid

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID13402333
  • Double-bond stereo - Double-bond stereo


More details:






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

(8E)-10-Oxo-8-decenoic acid [ACD/IUPAC Name]
(8E)-10-Oxo-8-decensäure [German] [ACD/IUPAC Name]
10-oxo-8-decenoic acid [ACD/IUPAC Name]
8-Decenoic acid, 10-oxo-, (8E)- [ACD/Index Name]
Acide (8E)-10-oxo-8-décénoïque [French] [ACD/IUPAC Name]
(8E)-10-oxodec-8-enoic acid
(E)-10-Oxo-8-decenoic acid
(E)-10-oxodec-8-enoic acid
10-OXO-(8E)-DECENOIC ACID
10-Oxo-8E-decenoic acid
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 178.7±22.4 °C
Index of Refraction: 1.472
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 24.64
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 179.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000151  (Modified Grain method)
    Subcooled liquid VP: 0.000656 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):  1385
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7085.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0172
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1790  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0655
   Biowin6 (MITI Non-Linear Model):   0.9763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1543
 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):  0.0875 Pa (0.000656 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2366 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.8206 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.14
      Log Koc:  1.006 

 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: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.358E+006  hours   (2.649E+005 days)
    Half-Life from Model Lake : 6.936E+007  hours   (2.89E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0023          5.69         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 737 hr




                    

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