ChemSpider 2D Image | [(2S)-2-Methylbutyl]benzene | C11H16

[(2S)-2-Methylbutyl]benzene

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID20100948

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(+)-(2-Methylbutyl)benzene
[(2S)-2-Methylbutyl]benzene [ACD/IUPAC Name]
[(2S)-2-Méthylbutyl]benzène [French] [ACD/IUPAC Name]
[(2S)-2-Methylbutyl]benzol [German] [ACD/IUPAC Name]
40560-30-3 [RN]
Benzene, ((2S)-2-methylbutyl)-
Benzene, [(2S)-2-methylbutyl]- [ACD/Index Name]
(S)-(2-METHYLBUTYL)BENZENE
[(2S)-2-METHYLBUTYL]BENZENE|[(2S)-2-METHYLBUTYL]BENZENE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 197.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.8 kJ/mol
Flash Point: 64.0±8.5 °C
Index of Refraction: 1.489
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1290.01
ACD/KOC (pH 5.5): 5863.54
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1290.01
ACD/KOC (pH 7.4): 5863.54
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 172.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.454  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  195.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.69
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-002  atm-m3/mole
   Group Method:   3.01E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.979E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -0.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8187  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.2871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1563
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9568
     BioHC Half-Life (days)     :   9.0524

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  55.2 Pa (0.414 mm Hg)
  Log Koa (Koawin est  ): 4.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-008 
       Octanol/air (Koa) model:  8.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-006 
       Mackay model           :  4.35E-006 
       Octanol/air (Koa) model:  6.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4123 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-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 = 2.712 (BCF = 515.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.266  hours
    Half-Life from Model Lake :      115.9  hours   (4.829 days)

 Removal In Wastewater Treatment:
    Total removal:              94.25  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    33.48  percent
    Total to Air:               60.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.68            24.6         1000       
   Water     18.5            360          1000       
   Soil      70.7            720          1000       
   Sediment  6.07            3.24e+003    0          
     Persistence Time: 331 hr

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