ChemSpider 2D Image | 4-hydroxypentadecenal | C15H28O2

4-hydroxypentadecenal

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID4897139

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Hydroxy-2-pentadecenal [ACD/IUPAC Name]
(2E)-4-Hydroxy-2-pentadecenal [German] [ACD/IUPAC Name]
(2E)-4-Hydroxy-2-pentadécénal [French] [ACD/IUPAC Name]
2-Pentadecenal, 4-hydroxy-, (2E)- [ACD/Index Name]
4-Hydroxy-2-pentadecenal [ACD/IUPAC Name]
4-hydroxypentadecenal
112147-39-4 [RN]
4-Hydroxypentadec-2-enal
98241-48-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 157.4±15.8 °C
Index of Refraction: 1.465
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2641.36
ACD/KOC (pH 5.5): 9793.53
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2641.35
ACD/KOC (pH 7.4): 9793.52
Polar Surface Area: 37 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 265.0±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 8.83E-006 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):  13.29
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.712E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1849
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1486  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0961  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0258
   Biowin6 (MITI Non-Linear Model):   0.9735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6411
 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):  0.00118 Pa (8.83E-006 mm Hg)
  Log Koa (Koawin est  ): 10.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.00383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0843 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5792 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.1632 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.099 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): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.7
      Log Koc:  2.322 

 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 = 1.738 (BCF = 54.72)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+004  hours   (817 days)
    Half-Life from Model Lake :  2.14E+005  hours   (8918 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.259           4.32         1000       
   Water     19.7            360          1000       
   Soil      72.9            720          1000       
   Sediment  7.07            3.24e+003    0          
     Persistence Time: 576 hr

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