ChemSpider 2D Image | 1-But-3-enyl-4-methyl-benzene | C11H14

1-But-3-enyl-4-methyl-benzene

  • Molecular FormulaC11H14
  • Average mass146.229 Da
  • Monoisotopic mass146.109543 Da
  • ChemSpider ID13312105

More details:

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

1-(3-Buten-1-yl)-4-methylbenzene [ACD/IUPAC Name]
1-(3-Butén-1-yl)-4-méthylbenzène [French] [ACD/IUPAC Name]
1-(3-Buten-1-yl)-4-methylbenzol [German] [ACD/IUPAC Name]
1-(But-3-en-1-yl)-4-methylbenzene
1-But-3-enyl-4-methyl-benzene
20574-99-6 [RN]
Benzene, 1-(3-buten-1-yl)-4-methyl- [ACD/Index Name]
[20574-99-6] [RN]
1-But-3-enyl-4-methylbenzene
4-(4-Methylphenyl)-1-butene
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: 201.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 41.9±0.8 kJ/mol
    Flash Point: 67.7±9.0 °C
    Index of Refraction: 1.507
    Molar Refractivity: 49.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.24
    ACD/KOC (pH 5.5): 4572.00
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.24
    ACD/KOC (pH 7.4): 4572.00
    Polar Surface Area: 0 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 30.0±3.0 dyne/cm
    Molar Volume: 166.6±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.228  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.12
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-002  atm-m3/mole
   Group Method:   6.00E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.344E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -0.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.3734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2338
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8346
     BioHC Half-Life (days)     :   6.8321

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 4.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9352 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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 = 2.707 (BCF = 509.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.352  hours
    Half-Life from Model Lake :      116.1  hours   (4.839 days)

 Removal In Wastewater Treatment:
    Total removal:              80.62  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    38.86  percent
    Total to Air:               41.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.527           5.56         1000       
   Water     9.62            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  6.01            8.1e+003     0          
     Persistence Time: 827 hr

    Click to predict properties on the Chemicalize site


    Advertisement