ChemSpider 2D Image | 5-Heptene-1,3-diyn-1-ylbenzene | C13H10

5-Heptene-1,3-diyn-1-ylbenzene

  • Molecular FormulaC13H10
  • Average mass166.219 Da
  • Monoisotopic mass166.078247 Da
  • ChemSpider ID104920

More details:

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

13678-98-3 [RN]
5-Hepten-1,3-diin-1-ylbenzol [German] [ACD/IUPAC Name]
5-Heptene-1,3-diyn-1-ylbenzene [ACD/IUPAC Name]
5-Heptène-1,3-diyn-1-ylbenzène [French] [ACD/IUPAC Name]
Benzene, 5-heptene-1,3-diyn-1-yl- [ACD/Index Name]
1-phenylhept-5-ene-1,3-diyne

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.6±0.8 kJ/mol
Flash Point: 112.7±14.0 °C
Index of Refraction: 1.582
Molar Refractivity: 55.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 987.71
ACD/KOC (pH 5.5): 4843.46
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 987.71
ACD/KOC (pH 7.4): 4843.46
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 165.0±5.0 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) =  4.37
    Log Kow (Exper. database match) =  4.76
       Exper. Ref:  McLachlan,D et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Modified Grain method)
    Subcooled liquid VP: 0.00649 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):  5.515
       log Kow used: 4.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (exp database)
  Log Kaw used:  -1.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7965
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.1686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3505
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5056
     BioHC Half-Life (days)     :   3.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.865 Pa (0.00649 mm Hg)
  Log Koa (Koawin est  ): 6.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  2.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  2.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4110 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 149.2910 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.607750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.176500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.886 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    23.378 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 2.965 (BCF = 923)
       log Kow used: 4.76 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00118 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.955  hours
    Half-Life from Model Lake :      129.4  hours   (5.393 days)

 Removal In Wastewater Treatment:
    Total removal:              74.34  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    63.17  percent
    Total to Air:               10.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           1.77         1000       
   Water     14.5            360          1000       
   Soil      75.5            720          1000       
   Sediment  9.81            3.24e+003    0          
     Persistence Time: 455 hr

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