ChemSpider 2D Image | 1,3-Bis(2,2-dimethylpropyl)-2,4,5-trimethylbenzene | C19H32

1,3-Bis(2,2-dimethylpropyl)-2,4,5-trimethylbenzene

  • Molecular FormulaC19H32
  • Average mass260.457 Da
  • Monoisotopic mass260.250397 Da
  • ChemSpider ID1421610

More details:

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

1,3-Bis(2,2-dimethylpropyl)-2,4,5-trimethylbenzene [ACD/IUPAC Name]
1,3-Bis(2,2-diméthylpropyl)-2,4,5-triméthylbenzène [French] [ACD/IUPAC Name]
1,3-Bis(2,2-dimethylpropyl)-2,4,5-trimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3-bis(2,2-dimethylpropyl)-2,4,5-trimethyl- [ACD/Index Name]
1,2,4-trimethyl-3,5-dineopentylbenzene
342043-06-5 [RN]
AC1LYG4H
AGN-PC-0K9EPY
MCULE-8104539235
MolPort-002-800-298

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

AE-562/12222036 [DBID]
ZINC02187142 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 337.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±0.8 kJ/mol
    Flash Point: 157.0±15.1 °C
    Index of Refraction: 1.490
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 8.04
    ACD/LogD (pH 5.5): 7.07
    ACD/BCF (pH 5.5): 140005.27
    ACD/KOC (pH 5.5): 167952.83
    ACD/LogD (pH 7.4): 7.07
    ACD/BCF (pH 7.4): 140005.27
    ACD/KOC (pH 7.4): 167952.83
    Polar Surface Area: 0 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 28.8±3.0 dyne/cm
    Molar Volume: 303.0±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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
    Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001292
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-002  atm-m3/mole
   Group Method:   2.08E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.144E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  0.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5290
   Biowin2 (Non-Linear Model)     :   0.2226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8251  (months      )
   Biowin4 (Primary Survey Model) :   2.8224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7641
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6811
     BioHC Half-Life (days)     :  47.9885

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 7.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9395 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+005
      Log Koc:  5.093 

 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 = 2.843 (BCF = 695.9)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.651  hours
    Half-Life from Model Lake :      153.3  hours   (6.389 days)

 Removal In Wastewater Treatment:
    Total removal:              94.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.79  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0487          5.04         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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