ChemSpider 2D Image | 2-Hexadecynoic acid | C16H28O2

2-Hexadecynoic acid

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID133135

More details:






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

2-Hexadecinsäure [German] [ACD/IUPAC Name]
2-Hexadecynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 2-hexadécynoïque [French] [ACD/IUPAC Name]
Hexadec-2-ynoic acid
2834-03-9 [RN]
2-Hexadecynoate [ACD/IUPAC Name]
Acetylenic acid
N-2-Hexadecynoic acid

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

AIDS353076 [DBID]
AIDS-353076 [DBID]
LMFA01030494 [DBID]
NSC289580 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 380.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.0±6.0 kJ/mol
Flash Point: 197.9±15.8 °C
Index of Refraction: 1.472
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 129.95
ACD/KOC (pH 5.5): 192.98
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 13.24
ACD/KOC (pH 7.4): 19.66
Polar Surface Area: 37 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 270.6±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-006  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.2635
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8085
   Biowin2 (Non-Linear Model)     :   0.8712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3043  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7358
   Biowin6 (MITI Non-Linear Model):   0.8245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9374
 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):  0.00684 Pa (5.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5654 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.832 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): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3431
      Log Koc:  3.535 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      307.6  hours   (12.82 days)
    Half-Life from Model Lake :       3489  hours   (145.4 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.71            9.65         1000       
   Water     8.88            208          1000       
   Soil      36.1            416          1000       
   Sediment  54.3            1.87e+003    0          
     Persistence Time: 562 hr




                    

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