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Search term: 110874-83-4 (Found by approved synonym)

ChemSpider 2D Image | MFCD00075300 | C9H14O3

MFCD00075300

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID4870540
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-3-Oxo-6-octénoate de méthyle [French] [ACD/IUPAC Name]
110874-83-4 [RN]
6-Octenoic acid, 3-oxo-, methyl ester, (6E)- [ACD/Index Name]
Methyl (6E)-3-oxo-6-octenoate [ACD/IUPAC Name]
Methyl-(6E)-3-oxo-6-octenoat [German] [ACD/IUPAC Name]
MFCD00075300
6-Octenoic acid, 3-oxo-, methyl ester [ACD/Index Name]
METHYL (6E)-3-OXOOCT-6-ENOATE
METHYL (6E)-3-OXOOCT-6-ENOATE|METHYL (6E)-3-OXOOCT-6-ENOATE
Methyl 3-oxo-6-octenoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

344540_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 105.0±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 141.68
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.58
Polar Surface Area: 43 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 171.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0619  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7707
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -4.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2391  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8287
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0701
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 5.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  2.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4750 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.0750 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.088 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.55
      Log Koc:  1.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.112 (BCF = 1.295)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2374  hours   (98.9 days)
    Half-Life from Model Lake :   2.6E+004  hours   (1083 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           1.4          1000       
   Water     43.5            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0881          3.24e+003    0          
     Persistence Time: 359 hr




                    

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