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ChemSpider 2D Image | (2-Methyl-3-butyn-2-yl)benzene | C11H12

(2-Methyl-3-butyn-2-yl)benzene

  • Molecular FormulaC11H12
  • Average mass144.213 Da
  • Monoisotopic mass144.093903 Da
  • ChemSpider ID10418234

More details:

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

(2-Methyl-3-butin-2-yl)benzol [German] [ACD/IUPAC Name]
(2-Methyl-3-butyn-2-yl)benzene [ACD/IUPAC Name]
(2-Méthyl-3-butyn-2-yl)benzène [French] [ACD/IUPAC Name]
Benzene, (1,1-dimethyl-2-propyn-1-yl)- [ACD/Index Name]
(2-methylbut-3-yn-2-yl)benzene
1-(2-methylbut-3-yn-2-yl)benzene
28129-05-7 [RN]
2-methylbut-3-yn-2-ylbenzene
3-methyl-3-phenyl-1-butyne
Benzene,(1,1-dimethyl-2-propyn-1-yl)-
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 181.5±9.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 40.1±0.8 kJ/mol
    Flash Point: 52.9±12.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.51
    ACD/KOC (pH 5.5): 2154.46
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.51
    ACD/KOC (pH 7.4): 2154.46
    Polar Surface Area: 0 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 156.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.401  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.85
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -1.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6230
   Biowin2 (Non-Linear Model)     :   0.7382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.3545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0837
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0965
     BioHC Half-Life (days)     :  12.4876

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  48.9 Pa (0.367 mm Hg)
  Log Koa (Koawin est  ): 4.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-008 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-006 
       Mackay model           :  4.9E-006 
       Octanol/air (Koa) model:  8.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6303 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.036 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    :  2346
      Log Koc:  3.370 

 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 = 2.089 (BCF = 122.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      117.4  hours   (4.892 days)

 Removal In Wastewater Treatment:
    Total removal:              54.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    12.56  percent
    Total to Air:               41.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             22           1000       
   Water     12.9            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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