ChemSpider 2D Image | (1,2,2-TRIMETHYLPROPYL)BENZENE | C12H18


  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID27447

More details:

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

(3,3-Dimethyl-2-butanyl)benzene [ACD/IUPAC Name]
(3,3-Diméthyl-2-butanyl)benzène [French] [ACD/IUPAC Name]
(3,3-Dimethyl-2-butanyl)benzol [German] [ACD/IUPAC Name]
253-697-0 [EINECS]
Benzene, (1,2,2-trimethylpropyl)- [ACD/Index Name]
19262-20-5 [RN]
37871-12-8 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1142 (estimated with error: 55) NIST Spectra mainlib_34626
      1259.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 19262205; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1186.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 19262205; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.1±0.8 kJ/mol
Flash Point: 67.2±8.5 °C
Index of Refraction: 1.486
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1933.48
ACD/KOC (pH 5.5): 7833.56
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1933.48
ACD/KOC (pH 7.4): 7833.56
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 189.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.383  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.201
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   4.15E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.7953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3300
   Biowin6 (MITI Non-Linear Model):   0.3059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1568
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5078
     BioHC Half-Life (days)     :  32.1957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 4.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6813 E-12 cm3/molecule-sec
      Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.710 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    :  3601
      Log Koc:  3.556 

 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 = 3.005 (BCF = 1011)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.318  hours
    Half-Life from Model Lake :      121.2  hours   (5.05 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.23  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    46.58  percent
    Total to Air:               49.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            33.4         1000       
   Water     10.6            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  16              8.1e+003     0          
     Persistence Time: 727 hr


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