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ChemSpider 2D Image | 2-Isopropylbiphenyl | C15H16

2-Isopropylbiphenyl

  • Molecular FormulaC15H16
  • Average mass196.288 Da
  • Monoisotopic mass196.125198 Da
  • ChemSpider ID109981

More details:






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

2-Isopropylbiphenyl [ACD/IUPAC Name]
(1-Methylethyl)-1,1'-biphenyl
1,1'-BIPHENYL, (1-METHYLETHYL)-
1,1'-Biphenyl, 2-(1-methylethyl)- [ACD/Index Name]
247-156-8 [EINECS]
25640-78-2 [RN]
2-Isopropylbiphenyl [German] [ACD/IUPAC Name]
2-Isopropylbiphényle [French] [ACD/IUPAC Name]
W161X7N5AA
1,1-BIPHENYL, 2-(1-METHYLETHYL)-
More...

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

EC 247-156-8 [DBID]
HSDB 6160 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1500 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 19486603; Active phase: Apiezon L; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      1512 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 185 C; CAS no: 19486603; Active phase: Apiezon L; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      1980 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 19486603; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      2015 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 185 C; CAS no: 19486603; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.1±0.8 kJ/mol
Flash Point: 140.2±10.3 °C
Index of Refraction: 1.548
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6104.04
ACD/KOC (pH 5.5): 17837.61
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6104.04
ACD/KOC (pH 7.4): 17837.61
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 204.8±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) =  5.21
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  Addison,RF et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000818  (Modified Grain method)
    VP  (exp database):  5.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000765 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.656
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (25 deg C)
        Exper. Ref:  ADDISON,RF ET AL. (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53509 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  ADDISON,RF ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-004  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
   Exper Database: 2.15E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -2.056  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.1470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0451
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8607
     BioHC Half-Life (days)     :  72.5665

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.102 Pa (0.000765 mm Hg)
  Log Koa (Koawin est  ): 7.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  4.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.000354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7382 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.151E+004
      Log Koc:  4.498 

 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 = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000215 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.245  hours
    Half-Life from Model Lake :      174.7  hours   (7.279 days)

 Removal In Wastewater Treatment:
    Total removal:              83.51  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.63  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.9             26.4         1000       
   Water     7.79            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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