ChemSpider 2D Image | (2E)-2-Decenal | C10H18O

(2E)-2-Decenal

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID4446466

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Decenal [ACD/IUPAC Name]
2-decenal [ACD/IUPAC Name]
(2E)-2-Decenal [German] [ACD/IUPAC Name]
(2E)-2-Décénal [French] [ACD/IUPAC Name]
(2E)-Dec-2-enal
(E)-2-decenal
223-474-2 [EINECS]
2-Decenal, (2E)- [ACD/Index Name]
2-Decenal, (E)-
30390-50-2 [RN]
More...

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

2366 [DBID]
30658_FLUKA [DBID]
AI3-36267 [DBID]
FEMA No. 2366 [DBID]
LMFA06000053 [DBID]
NSC 20747 [DBID]
W236608_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 230.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.19
ACD/KOC (pH 5.5): 3374.59
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.19
ACD/KOC (pH 7.4): 3374.59
Polar Surface Area: 17 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 184.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0782  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  230 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.82
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-004  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0672
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1789  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9739
   Biowin6 (MITI Non-Linear Model):   0.9698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5702
 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):  9.83 Pa (0.0737 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  5.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.7551 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.906 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.745 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): 1.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.6
      Log Koc:  2.302 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.285  hours
    Half-Life from Model Lake :      161.8  hours   (6.741 days)

 Removal In Wastewater Treatment:
    Total removal:              20.73  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.51  percent
    Total to Air:                7.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           5.7          1000       
   Water     19.7            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.968           3.24e+003    0          
     Persistence Time: 428 hr

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