ChemSpider 2D Image | 14-Pentadecyn-1-ol | C15H28O

14-Pentadecyn-1-ol

  • Molecular FormulaC15H28O
  • Average mass224.382 Da
  • Monoisotopic mass224.214020 Da
  • ChemSpider ID9152326

More details:

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

14-Pentadecin-1-ol [German] [ACD/IUPAC Name]
14-Pentadecyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
14-Pentadécyn-1-ol [French] [ACD/IUPAC Name]
18202-13-6 [RN]
[18202-13-6] [RN]
MFCD07780268 [MDL number]
Pentadec-14-yn-1-ol
PENTADEC-14-YN-1-OL|PENTADEC-14-YN-1-OL

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

Density: 0.9±0.1 g/cm3
Boiling Point: 315.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 285.4±12.7 °C
Index of Refraction: 1.463
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3665.79
ACD/KOC (pH 5.5): 12383.00
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3665.79
ACD/KOC (pH 7.4): 12383.00
Polar Surface Area: 20 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 257.4±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-006  (Modified Grain method)
    Subcooled liquid VP: 3.18E-005 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):  2.243
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7994
   Biowin2 (Non-Linear Model)     :   0.7191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8481
   Biowin6 (MITI Non-Linear Model):   0.9331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3067
 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):  0.00424 Pa (3.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0249 
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.00799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8532 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.608 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2053
      Log Koc:  3.312 

 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 = 2.513 (BCF = 325.9)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      79.84  hours   (3.326 days)
    Half-Life from Model Lake :      996.5  hours   (41.52 days)

 Removal In Wastewater Treatment:
    Total removal:              87.90  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.12  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.551           9.21         1000       
   Water     12.6            360          1000       
   Soil      49              720          1000       
   Sediment  37.8            3.24e+003    0          
     Persistence Time: 715 hr

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