ChemSpider 2D Image | Hexadecenal | C16H30O

Hexadecenal

  • Molecular FormulaC16H30O
  • Average mass238.409 Da
  • Monoisotopic mass238.229660 Da
  • ChemSpider ID4444172
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexadecenal [ACD/IUPAC Name]
(2E)-2-Hexadecenal [German] [ACD/IUPAC Name]
(2E)-2-Hexadécénal [French] [ACD/IUPAC Name]
(E)-2-hexadecenal
22644-96-8 [RN]
27104-14-9 [RN]
2-Hexadecenal [ACD/Index Name] [ACD/IUPAC Name]
2-Hexadecenal, (2E)- [ACD/Index Name]
3163-37-9 [RN]
Hexadecenal
More...

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

Z79H35Z0RU [DBID]
C02788 [DBID]
CHEBI:17585 [DBID]
LMFA06000089 [DBID]
UNII:Z79H35Z0RU [DBID]
UNII-Z79H35Z0RU [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 332.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 166.4±4.9 °C
Index of Refraction: 1.451
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74344.16
ACD/KOC (pH 5.5): 106762.45
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74344.16
ACD/KOC (pH 7.4): 106762.45
Polar Surface Area: 17 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 283.6±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00048  (Modified Grain method)
    Subcooled liquid VP: 0.000707 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):  0.07787
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0271
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0200
   Biowin6 (MITI Non-Linear Model):   0.9738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7262
 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):  0.0943 Pa (0.000707 mm Hg)
  Log Koa (Koawin est  ): 7.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.000882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6494 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.2334 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.324 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): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7897
      Log Koc:  3.897 

 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 = 2.801 (BCF = 632.1)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.203  hours
    Half-Life from Model Lake :      153.5  hours   (6.396 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.34  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.232           4.8          1000       
   Water     4.99            360          1000       
   Soil      33.6            720          1000       
   Sediment  61.1            3.24e+003    0          
     Persistence Time: 1.03e+003 hr




                    

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