ChemSpider 2D Image | 6-Decenal | C10H18O

6-Decenal

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID21236021

More details:

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

6-Decenal [ACD/Index Name] [ACD/IUPAC Name]
6-Decenal [German] [ACD/IUPAC Name]
6-Décénal [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 215.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 79.9±7.8 °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: 3.64
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.63
ACD/KOC (pH 5.5): 1547.60
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.63
ACD/KOC (pH 7.4): 1547.60
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):  0.119  (Mean VP of Antoine & Grain methods)

 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 :   5.76E-004  atm-m3/mole
   Group Method:   2.50E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-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:  -1.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.178
      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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  3.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  2.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5287 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.1287 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.466 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.349 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): 1.18E-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:  0.00025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.176  hours
    Half-Life from Model Lake :      149.7  hours   (6.237 days)

 Removal In Wastewater Treatment:
    Total removal:              22.71  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.35  percent
    Total to Air:                9.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.23         1000       
   Water     19.1            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.941           3.24e+003    0          
     Persistence Time: 418 hr

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