ChemSpider 2D Image | 3-butynylbenzene | C10H10

3-butynylbenzene

  • Molecular FormulaC10H10
  • Average mass130.186 Da
  • Monoisotopic mass130.078247 Da
  • ChemSpider ID109960

More details:






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

(but-3-yn-1-yl)benzene
16520-62-0 [RN]
3-Butin-1-ylbenzol [German] [ACD/IUPAC Name]
3-Butyn-1-ylbenzene [ACD/IUPAC Name]
3-Butyn-1-ylbenzène [French] [ACD/IUPAC Name]
3-butynylbenzene
4-Phenyl-1-butyne
Benzene, 3-butyn-1-yl- [ACD/Index Name]
Benzene, 3-butynyl-
But-3-yn-1-ylbenzene
More...

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

632058_ALDRICH [DBID]
CCRIS 7100 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 55) NIST Spectra mainlib_118138
      1053 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 16520620; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1064 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 16520620; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.9±0.8 kJ/mol
Flash Point: 57.0±12.9 °C
Index of Refraction: 1.529
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.68
ACD/KOC (pH 5.5): 1169.68
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.68
ACD/KOC (pH 7.4): 1169.68
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 139.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.402  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  156.4
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-003  atm-m3/mole
   Group Method:   4.55E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3596
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8595
     BioHC Half-Life (days)     :   7.2367

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  48.9 Pa (0.367 mm Hg)
  Log Koa (Koawin est  ): 4.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-008 
       Octanol/air (Koa) model:  6.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-006 
       Mackay model           :  4.9E-006 
       Octanol/air (Koa) model:  4.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1427 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.796 (BCF = 62.57)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.633  hours
    Half-Life from Model Lake :      124.4  hours   (5.183 days)

 Removal In Wastewater Treatment:
    Total removal:              23.30  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.49  percent
    Total to Air:               15.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.56            18.1         1000       
   Water     18.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.5             3.24e+003    0          
     Persistence Time: 394 hr




                    

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