ChemSpider 2D Image | 6-Hepten-1-yn-1-ylbenzene | C13H14

6-Hepten-1-yn-1-ylbenzene

  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID9237999

More details:

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

6-Hepten-1-in-1-ylbenzol [German] [ACD/IUPAC Name]
6-Hepten-1-yn-1-ylbenzene [ACD/IUPAC Name]
6-Heptén-1-yn-1-ylbenzène [French] [ACD/IUPAC Name]
Benzene, 6-hepten-1-yn-1-yl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.8 kJ/mol
Flash Point: 106.2±8.7 °C
Index of Refraction: 1.532
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1297.09
ACD/KOC (pH 5.5): 5886.59
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1297.09
ACD/KOC (pH 7.4): 5886.59
Polar Surface Area: 0 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 183.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00862  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  6.749
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.861E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -1.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7946
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4135
   Biowin6 (MITI Non-Linear Model):   0.3978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4345
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7950
     BioHC Half-Life (days)     :   6.2376

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 5.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0307 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (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 = 2.869 (BCF = 739.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.749  hours
    Half-Life from Model Lake :      128.5  hours   (5.354 days)

 Removal In Wastewater Treatment:
    Total removal:              73.37  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    55.64  percent
    Total to Air:               17.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           3.69         1000       
   Water     14.6            360          1000       
   Soil      77.2            720          1000       
   Sediment  7.61            3.24e+003    0          
     Persistence Time: 440 hr

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