ChemSpider 2D Image | 3,4'-Diisopropylbiphenyl | C18H22

3,4'-Diisopropylbiphenyl

  • Molecular FormulaC18H22
  • Average mass238.367 Da
  • Monoisotopic mass238.172150 Da
  • ChemSpider ID109979

More details:

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

1,1'-Biphenyl, 3,4'-bis(1-methylethyl)- [ACD/Index Name]
3,4'-Diisopropyl-1,1'-biphenyl
3,4'-Diisopropylbiphenyl [ACD/IUPAC Name]
3,4'-Diisopropylbiphenyl [German] [ACD/IUPAC Name]
3,4'-DI-ISO-PROPYLBIPHENYL
3,4'-Diisopropylbiphényle [French] [ACD/IUPAC Name]
61434-46-6 [RN]
1-(methylethyl)-3-[4-(methylethyl)phenyl]benzene
1,1'-Biphenyl, 3,4'-bis-(1-methylethyl)
1,1'-Biphenyl, 3,4'-diisopropyl
More...

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

GF449RAN44 [DBID]
UNII:GF449RAN44 [DBID]
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27393
  • Gas Chromatography

    • Retention Index (Kovats):

      1863 (estimated with error: 55) NIST Spectra mainlib_135279
      1921 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 61434466; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Krupcik, J.; Leclercq, P.A.; Garaj, J.; Simova, A., Analysis of alkylated mixtures of polychlorinated biphenyls by capillary gas chromatography-mass spectrometry, J. Chromatogr., 191, 1980, 207-220.) 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: 336.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.6±0.8 kJ/mol
Flash Point: 166.0±13.1 °C
Index of Refraction: 1.534
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21392.48
ACD/KOC (pH 5.5): 43771.07
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21392.48
ACD/KOC (pH 7.4): 43771.07
Polar Surface Area: 0 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 254.9±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  0.05528
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -1.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.6852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4084
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2301
     BioHC Half-Life (days)     : 169.8678

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 7.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  1.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.00144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6617 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 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 = 4.435 (BCF = 2.724e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.981  hours
    Half-Life from Model Lake :      151.1  hours   (6.295 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           15.4         1000       
   Water     2.35            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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