ChemSpider 2D Image | 2,4-Dimethyl-3-phenylpentane | C13H20

2,4-Dimethyl-3-phenylpentane

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID28580

More details:

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

(2,4-Dimethyl-3-pentanyl)benzene [ACD/IUPAC Name]
(2,4-Diméthyl-3-pentanyl)benzène [French] [ACD/IUPAC Name]
(2,4-Dimethyl-3-pentanyl)benzol [German] [ACD/IUPAC Name]
(2,4-Dimethylpentan-3-yl)benzene
(2-Methyl-1-(1-methylethyl)propyl)benzene
2,4-Dimethyl-3-phenylpentane
Benzene, (1-isopropyl-2-methylpropyl)-
Benzene, [2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
(1-Isopropyl-2-methylpropyl)benzene
2,4-DIMETHYL-3-PHENYL-PENTANE
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1198 (estimated with error: 55) NIST Spectra mainlib_7089

    • Retention Index (Normal Alkane):

      1294.1 (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: 21777844; 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
      1212 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 21777844; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 ), J. Chromatogr., 105, 1975, 411-414.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.1±0.8 kJ/mol
Flash Point: 80.5±8.5 °C
Index of Refraction: 1.483
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 748.99
ACD/KOC (pH 5.5): 3973.28
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 748.99
ACD/KOC (pH 7.4): 3973.28
Polar Surface Area: 0 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 206.3±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.126  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24.5 deg C
    BP  (exp database):  220.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.825
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-002  atm-m3/mole
   Group Method:   7.05E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  0.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.1391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1542
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4153
     BioHC Half-Life (days)     :  26.0166

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 5.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0025 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7599
      Log Koc:  3.881 

 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 = 3.355 (BCF = 2265)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.0705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.366  hours
    Half-Life from Model Lake :      126.2  hours   (5.26 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.65  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    57.50  percent
    Total to Air:               39.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            19.7         1000       
   Water     12.2            360          1000       
   Soil      61              720          1000       
   Sediment  24.5            3.24e+003    0          
     Persistence Time: 488 hr

Click to predict properties on the Chemicalize site


Advertisement