ChemSpider 2D Image | (4E)-4-Hexadecen-6-yne | C16H28

(4E)-4-Hexadecen-6-yne

  • Molecular FormulaC16H28
  • Average mass220.393 Da
  • Monoisotopic mass220.219101 Da
  • ChemSpider ID4517602

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Hexadecen-6-in [German] [ACD/IUPAC Name]
(4E)-4-Hexadecen-6-yne [ACD/IUPAC Name]
(4E)-4-Hexadécén-6-yne [French] [ACD/IUPAC Name]
(4E)-hexadec-4-en-6-yne
4-Hexadecen-6-yne, (4E)- [ACD/Index Name]
4-Hexadecen-6-yne, (E)-
74744-51-7 [RN]
trans-hexadec-4-en-6-yne

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

Density: 0.8±0.1 g/cm3
Boiling Point: 303.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.2±0.8 kJ/mol
Flash Point: 132.7±13.4 °C
Index of Refraction: 1.463
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 97917.42
ACD/KOC (pH 5.5): 130027.91
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97917.42
ACD/KOC (pH 7.4): 130027.91
Polar Surface Area: 0 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 269.6±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.00506 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):  0.00617
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.789E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3088  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5638
   Biowin6 (MITI Non-Linear Model):   0.6350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1543
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9467
     BioHC Half-Life (days)     :   8.8458

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 6.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  3.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  2.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6781 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 119.5581 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.170 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000258 (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 = 2.942 (BCF = 875)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.517  hours
    Half-Life from Model Lake :        141  hours   (5.877 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.48  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    84.65  percent
    Total to Air:               10.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           2.23         1000       
   Water     6.03            208          1000       
   Soil      30.9            416          1000       
   Sediment  62.9            1.87e+003    0          
     Persistence Time: 644 hr

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