ChemSpider 2D Image | 4,5-EPOXY-2-DECENAL, (2E)- | C10H16O2

4,5-EPOXY-2-DECENAL, (2E)-

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID4509321
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3-Pentyl-2-oxiranyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(3-Pentyl-2-oxiranyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(3-Pentyl-2-oxiranyl)acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-(3-Pentyloxiran-2-yl)acrylaldehyde
(2E)-3-(3-Pentyloxiranyl)-2-propenal
(E)-4,5-Epoxydec-2-enal
188590-62-7 [RN]
2-Propenal, 3-(3-pentyloxiranyl)-, (2E)- [ACD/Index Name]
4,5-Epoxy-2-decenal
4,5-EPOXY-2-DECENAL, (2E)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 273.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 115.8±13.9 °C
Index of Refraction: 1.519
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.43
ACD/KOC (pH 5.5): 352.82
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.43
ACD/KOC (pH 7.4): 352.82
Polar Surface Area: 30 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1153
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1394  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8598
   Biowin6 (MITI Non-Linear Model):   0.8630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  5.05 Pa (0.0379 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-007 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.8424 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.862 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): 3.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.32
      Log Koc:  1.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.129E+003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.646E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       1.706  hours    [cis-isomer]
  Ka Half-Life at pH 7:       7.276  hours    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.865 (BCF = 7.321)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2016  hours   (83.99 days)
    Half-Life from Model Lake :  2.21E+004  hours   (920.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.593           5.95         1000       
   Water     30.8            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 433 hr




                    

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