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

1-(2,2-Dimethylpropyl)-3,5-dimethylbenzene

  • 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]
1,3-dimethyl-5-neopentylbenzene
85688-99-9 [RN]
AC1LOGVT
AGN-PC-0K2FIM
MCULE-5812715254
MFCD01830776
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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, version: 14.00

    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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