ChemSpider 2D Image | 1-(2,2-Dimethylpropyl)-3,5-dimethylbenzene | C13H20


  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID1041337

More details:

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

1-(2,2-Dimethylpropyl)-3,5-dimethylbenzene [ACD/IUPAC Name]
1-(2,2-Diméthylpropyl)-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
1-(2,2-Dimethylpropyl)-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-(2,2-dimethylpropyl)-3,5-dimethyl- [ACD/Index Name]
85688-99-9 [RN]

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

AE-562/12222038 [DBID]
ZINC01027281 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 235.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±0.8 kJ/mol
    Flash Point: 90.8±7.3 °C
    Index of Refraction: 1.492
    Molar Refractivity: 59.3±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): 5.01
    ACD/BCF (pH 5.5): 3803.11
    ACD/KOC (pH 5.5): 12713.27
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3803.11
    ACD/KOC (pH 7.4): 12713.27
    Polar Surface Area: 0 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 28.8±3.0 dyne/cm
    Molar Volume: 204.4±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) =  5.49
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  229.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  18.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0798  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.18
           log Kow used: 5.49 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4038 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:   3.46E-002  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.569E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.49  (KowWin est)
      Log Kaw used:  -0.036  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.526
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6437
       Biowin2 (Non-Linear Model)     :   0.6256
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3729  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2343  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3084
       Biowin6 (MITI Non-Linear Model):   0.2216
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8885
     Ready Biodegradability Prediction:   NO
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   1.1669
         BioHC Half-Life (days)     :  14.6848
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  10 Pa (0.0752 mm Hg)
      Log Koa (Koawin est  ): 5.526
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.99E-007 
           Octanol/air (Koa) model:  8.24E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.08E-005 
           Mackay model           :  2.39E-005 
           Octanol/air (Koa) model:  6.59E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.9429 E-12 cm3/molecule-sec
          Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.673 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5528
          Log Koc:  3.743 
     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 = 3.526 (BCF = 3357)
           log Kow used: 5.49 (estimated)
     Volatilization from Water:
        Henry LC:  0.0346 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.377  hours
        Half-Life from Model Lake :      126.4  hours   (5.265 days)
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              95.76  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    66.82  percent
        Total to Air:               28.57  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.38            7.35         1000       
       Water     5.64            900          1000       
       Soil      58.6            1.8e+003     1000       
       Sediment  35.3            8.1e+003     0          
         Persistence Time: 1.32e+003 hr

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