ChemSpider 2D Image | 1-Methyl-2-(3-methyl-3-buten-1-yl)benzene | C12H16

1-Methyl-2-(3-methyl-3-buten-1-yl)benzene

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID14287883

More details:

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

1-Methyl-2-(3-methyl-3-buten-1-yl)benzene [ACD/IUPAC Name]
1-Méthyl-2-(3-méthyl-3-butén-1-yl)benzène [French] [ACD/IUPAC Name]
1-Methyl-2-(3-methyl-3-buten-1-yl)benzol [German] [ACD/IUPAC Name]
731772-15-9 [RN]
Benzene, 1-methyl-2-(3-methyl-3-buten-1-yl)- [ACD/Index Name]
1-Methyl-2-(3-methylbut-3-en-1-yl)benzene
1-methyl-2-(3-methylbut-3-enyl)benzene
2-(3-Methylbut-3-en-1-yl)toluene
2-(3-Methylbut-3-en-1-yl)toluene|2-Methyl-4-(2-methylphenyl)but-1-ene
2-methyl -4-(2-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: 223.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.1±0.8 kJ/mol
Flash Point: 82.4±9.0 °C
Index of Refraction: 1.503
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1239.85
ACD/KOC (pH 5.5): 5699.44
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1239.85
ACD/KOC (pH 7.4): 5699.44
Polar Surface Area: 0 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 182.9±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.874
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-002  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -0.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2398
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7443
     BioHC Half-Life (days)     :   5.5502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 5.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  3.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1712 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.133 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): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4502
      Log Koc:  3.653 

 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 = 3.128 (BCF = 1344)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.375  hours
    Half-Life from Model Lake :      121.2  hours   (5.048 days)

 Removal In Wastewater Treatment:
    Total removal:              89.25  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    60.46  percent
    Total to Air:               28.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           3.6          1000       
   Water     7.54            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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