ChemSpider 2D Image | 1,4-Diisopropyl-2-methylbenzene | C13H20

1,4-Diisopropyl-2-methylbenzene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID126646

More details:






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

1,4-Diisopropyl-2-methylbenzene [ACD/IUPAC Name]
1,4-DI-ISO-PROPYL-2-METHYLBENZENE
1,4-Diisopropyl-2-méthylbenzène [French] [ACD/IUPAC Name]
1,4-Diisopropyl-2-methylbenzol [German] [ACD/IUPAC Name]
58502-85-5 [RN]
Benzene, 2-methyl-1,4-bis(1-methylethyl)- [ACD/Index Name]
Benzene,2-methyl-1,4-bis(1-methylethyl)-
MFCD00060994

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.6±0.8 kJ/mol
Flash Point: 85.9±7.3 °C
Index of Refraction: 1.489
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3632.18
ACD/KOC (pH 5.5): 12301.61
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3632.18
ACD/KOC (pH 7.4): 12301.61
Polar Surface Area: 0 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 205.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0974  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.266
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-002  atm-m3/mole
   Group Method:   3.01E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -0.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.2152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3030
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3913
     BioHC Half-Life (days)     :  24.6234

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.2 Pa (0.0913 mm Hg)
  Log Koa (Koawin est  ): 5.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  7.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.9E-006 
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  6.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2176 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6673
      Log Koc:  3.824 

 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 = 3.498 (BCF = 3150)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.381  hours
    Half-Life from Model Lake :      126.4  hours   (5.267 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.40  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    66.82  percent
    Total to Air:               28.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.654           13.4         1000       
   Water     5.77            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  33.5            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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