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Search term: 4947033 (Found by CSID)
ChemSpider 2D Image | (2E)-4-Oxo-2-decenal | C10H16O2

(2E)-4-Oxo-2-decenal

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID4947033

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Oxo-2-decenal [ACD/IUPAC Name]
(2E)-4-Oxo-2-decenal [German] [ACD/IUPAC Name]
(2E)-4-Oxo-2-décénal [French] [ACD/IUPAC Name]
2-Decenal, 4-oxo-, (2E)- [ACD/Index Name]
(e)-4-oxo-2-decenal
(E)-4-Oxodec-2-enal
4-oxo-2E-Decenal
92464-81-8 [RN]
Dec-2-enal, 4-oxo-, (E)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 102.1±19.6 °C
Index of Refraction: 1.448
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.74
ACD/KOC (pH 5.5): 394.69
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.74
ACD/KOC (pH 7.4): 394.69
Polar Surface Area: 34 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 181.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  249.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  904.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-008  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0673
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0006
   Biowin6 (MITI Non-Linear Model):   0.9698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1524
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 8.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  6.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6206 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.9462 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.014000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.37
      Log Koc:  1.264 

 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 = 1.464 (BCF = 29.1)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.166E+004  hours   (3402 days)
    Half-Life from Model Lake : 8.909E+005  hours   (3.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.127           5.87         1000       
   Water     19.3            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 666 hr

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