ChemSpider 2D Image | 1-Hexadecyne | C16H30

1-Hexadecyne

  • Molecular FormulaC16H30
  • Average mass222.409 Da
  • Monoisotopic mass222.234756 Da
  • ChemSpider ID11890

More details:

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

1-Hexadecin [German] [ACD/IUPAC Name]
1-Hexadecyne [ACD/Index Name] [ACD/IUPAC Name]
1-Hexadécyne [French] [ACD/IUPAC Name]
629-74-3 [RN]
Hexadec-1-in
hexadec-1-yne
[629-74-3] [RN]
211-106-3 [EINECS]
MFCD00015084 [MDL number]
n-Tetradecylacetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.8±0.1 g/cm3
Boiling Point: 284.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.2±0.8 kJ/mol
Flash Point: 128.0±1.4 °C
Index of Refraction: 1.448
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 361169.94
ACD/KOC (pH 5.5): 330965.72
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 361169.94
ACD/KOC (pH 7.4): 330965.72
Polar Surface Area: 0 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 276.4±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00801  (Modified Grain method)
    MP  (exp database):  15 deg C
    BP  (exp database):  284 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.004405
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-001  atm-m3/mole
   Group Method:   1.38E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  1.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.8448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0060  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6933
   Biowin6 (MITI Non-Linear Model):   0.8465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7767
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2561
     BioHC Half-Life (days)     :  18.0341

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07 Pa (0.00801 mm Hg)
  Log Koa (Koawin est  ): 6.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  2.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0085 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.132 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): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.786E+004
      Log Koc:  4.832 

 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 = 2.724 (BCF = 530.2)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.38 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.522  hours
    Half-Life from Model Lake :      141.7  hours   (5.903 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.91  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    76.94  percent
    Total to Air:               19.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           10.3         1000       
   Water     3.91            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.2e+003 hr

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