ChemSpider 2D Image | 1-Ethynyl-2-vinylbenzene | C10H8

1-Ethynyl-2-vinylbenzene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID13283117

More details:






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

1-Ethinyl-2-vinylbenzol [German] [ACD/IUPAC Name]
1-Ethynyl-2-vinylbenzene [ACD/IUPAC Name]
1-Éthynyl-2-vinylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-ethenyl-2-ethynyl- [ACD/Index Name]
1-ethenyl-2-ethynylbenzene
90766-20-4 [RN]
Benzene, 1-ethenyl-2-ethynyl- (9CI)
MFCD18825156

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.2±0.8 kJ/mol
Flash Point: 64.9±15.6 °C
Index of Refraction: 1.545
Molar Refractivity: 42.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.85
ACD/KOC (pH 5.5): 1396.74
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.85
ACD/KOC (pH 7.4): 1396.74
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 135.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.433  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  186.4
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -1.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.3524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5539
     BioHC Half-Life (days)     :   3.5799

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.7 Pa (0.395 mm Hg)
  Log Koa (Koawin est  ): 4.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-008 
       Octanol/air (Koa) model:  1.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-006 
       Mackay model           :  4.56E-006 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2590 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.136000 E-17 cm3/molecule-sec
      Half-Life =     0.537 Days (at 7E11 mol/cm3)
      Half-Life =     12.876 Hrs
   Fraction sorbed to airborne particulates (phi): 3.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1654
      Log Koc:  3.219 

 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 = 1.735 (BCF = 54.27)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000607 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.247  hours
    Half-Life from Model Lake :      119.4  hours   (4.977 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.39  percent
    Total to Air:               19.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.894           4.74         1000       
   Water     19.7            360          1000       
   Soil      79              720          1000       
   Sediment  0.445           3.24e+003    0          
     Persistence Time: 366 hr




                    

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