ChemSpider 2D Image | 3-Ethynylbiphenyl | C14H10

3-Ethynylbiphenyl

  • Molecular FormulaC14H10
  • Average mass178.229 Da
  • Monoisotopic mass178.078247 Da
  • ChemSpider ID10786141

More details:

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

1,1'-Biphenyl, 3-ethynyl- [ACD/Index Name]
3-Ethinylbiphenyl [German] [ACD/IUPAC Name]
3-Ethynylbiphenyl [ACD/IUPAC Name]
3-Éthynylbiphényle [French] [ACD/IUPAC Name]
"3-ETHYNYL-1,1`-BIPHENYL"|"3-ETHYNYL-1,1`-BIPHENYL"
1-ethynyl-3-phenylbenzene
3-Ethynyl-1,1'-biphenyl
58650-11-6 [RN]
MFCD20484134

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.0±0.8 kJ/mol
Flash Point: 132.7±16.2 °C
Index of Refraction: 1.614
Molar Refractivity: 58.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.75
ACD/KOC (pH 5.5): 3050.50
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.75
ACD/KOC (pH 7.4): 3050.50
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 167.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000406  (Modified Grain method)
    Subcooled liquid VP: 0.00125 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):  20.56
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.631E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -2.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8273  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.1768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4494
     BioHC Half-Life (days)     :  28.1460

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.167 Pa (0.00125 mm Hg)
  Log Koa (Koawin est  ): 6.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  6.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00065 
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  5.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0533 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.956E+004
      Log Koc:  4.291 

 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 = 2.398 (BCF = 250.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.961  hours
    Half-Life from Model Lake :      220.6  hours   (9.192 days)

 Removal In Wastewater Treatment:
    Total removal:              33.54  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.14  percent
    Total to Air:                3.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.97            20.7         1000       
   Water     20.3            360          1000       
   Soil      75.1            720          1000       
   Sediment  2.7             3.24e+003    0          
     Persistence Time: 459 hr

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