ChemSpider 2D Image | 2,2'-Di(1H-inden-2-yl)biphenyl | C30H22


  • Molecular FormulaC30H22
  • Average mass382.496 Da
  • Monoisotopic mass382.172150 Da
  • ChemSpider ID9318556

More details:

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

1H-Indene, 2,2'-[1,1'-biphenyl]-2,2'-diylbis- [ACD/Index Name]
2,2'-Di(1H-inden-2-yl)biphenyl [ACD/IUPAC Name]
2,2'-Di(1H-inden-2-yl)biphenyl [German] [ACD/IUPAC Name]
2,2'-Di(1H-indén-2-yl)biphényle [French] [ACD/IUPAC Name]
152952-99-3 [RN]
MFCD20926791 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.3±0.8 kJ/mol
Flash Point: 287.7±24.2 °C
Index of Refraction: 1.686
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 10.12
ACD/LogD (pH 5.5): 8.87
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1600183.38
ACD/LogD (pH 7.4): 8.87
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1600183.38
Polar Surface Area: 0 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 323.8±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) =  9.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  1.673e-005
       log Kow used: 9.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0431e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.80  (KowWin est)
  Log Kaw used:  -5.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6748
   Biowin2 (Non-Linear Model)     :   0.2195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2042  (months      )
   Biowin4 (Primary Survey Model) :   3.1588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3933
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0814
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0647
     BioHC Half-Life (days)     :  11.6061

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4750 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   327.599976 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      5.037 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.369E+008
      Log Koc:  8.527 

 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 = 0.972 (BCF = 9.371)
       log Kow used: 9.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+004  hours   (662.7 days)
    Half-Life from Model Lake : 1.737E+005  hours   (7237 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000809        0.079        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr


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