ChemSpider 2D Image | 4'-Isopropylphenylacetylene | C11H12

4'-Isopropylphenylacetylene

  • Molecular FormulaC11H12
  • Average mass144.213 Da
  • Monoisotopic mass144.093903 Da
  • ChemSpider ID553107

More details:






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

132464-91-6 [RN]
1-Ethinyl-4-isopropylbenzol [German] [ACD/IUPAC Name]
1-Ethynyl-4-(1-methylethyl)benzene
1-Ethynyl-4-isopropylbenzene [ACD/IUPAC Name]
1-Éthynyl-4-isopropylbenzène [French] [ACD/IUPAC Name]
23152-99-0 [RN]
4'-Isopropylphenyl acetylene
4'-Isopropylphenylacetylene
Benzene, 1-ethynyl-4-(1-methylethyl)- [ACD/Index Name]
Benzene,1-ethynyl-4-(1-methylethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.2±0.8 kJ/mol
Flash Point: 60.3±15.6 °C
Index of Refraction: 1.518
Molar Refractivity: 47.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 505.56
ACD/KOC (pH 5.5): 2998.89
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 505.56
ACD/KOC (pH 7.4): 2998.89
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 157.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.271  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.93
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.536E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -1.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.8232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.2982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9851
     BioHC Half-Life (days)     :   9.6627

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  33.2 Pa (0.249 mm Hg)
  Log Koa (Koawin est  ): 4.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-008 
       Octanol/air (Koa) model:  1.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-006 
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  1.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6945 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.975 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): 5.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 2.161 (BCF = 144.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.531  hours
    Half-Life from Model Lake :      117.4  hours   (4.892 days)

 Removal In Wastewater Treatment:
    Total removal:              55.45  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:               40.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.36            21.3         1000       
   Water     17.4            360          1000       
   Soil      78.1            720          1000       
   Sediment  1.21            3.24e+003    0          
     Persistence Time: 372 hr




                    

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