ChemSpider 2D Image | 1-Ethyl-2-isopropylbenzene | C11H16

1-Ethyl-2-isopropylbenzene

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID147442

More details:

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

1-Ethyl-2-isopropylbenzene [ACD/IUPAC Name]
1-Éthyl-2-isopropylbenzène [French] [ACD/IUPAC Name]
1-Ethyl-2-isopropylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-ethyl-2-(1-methylethyl)
Benzene, 1-ethyl-2-(1-methylethyl)- [ACD/Index Name]
18970-44-0 [RN]
26573-16-0 [RN]
3204-68-0 [RN]
Benzene, ethyl(1-methylethyl)-
BENZENE,ETHYL(1-METHYLETHYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 193.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.2±0.8 kJ/mol
Flash Point: 59.2±7.1 °C
Index of Refraction: 1.492
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1362.50
ACD/KOC (pH 5.5): 6097.57
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1362.50
ACD/KOC (pH 7.4): 6097.57
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 172.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.36
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-002  atm-m3/mole
   Group Method:   2.03E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.594E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.8867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.2540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0125
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0656
     BioHC Half-Life (days)     :  11.6314

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 4.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  9.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2063 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2611
      Log Koc:  3.417 

 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 = 2.755 (BCF = 569.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.278  hours
    Half-Life from Model Lake :        116  hours   (4.835 days)

 Removal In Wastewater Treatment:
    Total removal:              92.17  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    36.87  percent
    Total to Air:               55.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            27.9         1000       
   Water     11.8            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  8.67            8.1e+003     0          
     Persistence Time: 662 hr

Click to predict properties on the Chemicalize site


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