ChemSpider 2D Image | 4-tert-butylphenylacetylene | C12H14

4-tert-butylphenylacetylene

  • Molecular FormulaC12H14
  • Average mass158.240 Da
  • Monoisotopic mass158.109543 Da
  • ChemSpider ID2038062

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

1-Ethinyl-4-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-Ethynyl-4-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-Éthynyl-4-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-tert-Butyl-4-ethynylbenzene
4-tert-butylphenylacetylene
772-38-3 [RN]
Benzene, 1-(1,1-dimethylethyl)-4-ethynyl- [ACD/Index Name]
MFCD00190197 [MDL number]
[772-38-3] [RN]
1-(1,1-dimethylethyl)-4-ethynylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

593001_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.9±0.8 kJ/mol
Flash Point: 71.7±15.6 °C
Index of Refraction: 1.515
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1029.80
ACD/KOC (pH 5.5): 4990.33
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1029.80
ACD/KOC (pH 7.4): 4990.33
Polar Surface Area: 0 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 33.6±5.0 dyne/cm
Molar Volume: 173.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Modified Grain method)
    Subcooled liquid VP: 0.139 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):  19.17
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.2766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3431
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9577
     BioHC Half-Life (days)     :   9.0710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.5 Pa (0.139 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7490 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.166 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): 9.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 2.510 (BCF = 323.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00306 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.524  hours
    Half-Life from Model Lake :      122.1  hours   (5.088 days)

 Removal In Wastewater Treatment:
    Total removal:              67.77  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    30.40  percent
    Total to Air:               37.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            25.5         1000       
   Water     9.83            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  3.45            8.1e+003     0          
     Persistence Time: 832 hr




                    

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