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ChemSpider 2D Image | 1-Phenylindane | C15H14

1-Phenylindane

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID461414

More details:






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

1H-Indene, 2,3-dihydro-1-phenyl- [ACD/Index Name]
1-Phenylindan [German] [ACD/IUPAC Name]
1-Phenylindane [ACD/IUPAC Name]
1-Phénylindane [French] [ACD/IUPAC Name]
Indane, 1-phenyl
phenylindane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.0±0.8 kJ/mol
Flash Point: 139.5±11.7 °C
Index of Refraction: 1.604
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2657.75
ACD/KOC (pH 5.5): 9837.01
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2657.75
ACD/KOC (pH 7.4): 9837.01
Polar Surface Area: 0 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 182.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000699  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  5.684
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -1.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.1642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1278
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0171
     BioHC Half-Life (days)     :  10.4012

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 6.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  7.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  5.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6231 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.830 (BCF = 676.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.055  hours
    Half-Life from Model Lake :      161.1  hours   (6.713 days)

 Removal In Wastewater Treatment:
    Total removal:              63.11  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    57.78  percent
    Total to Air:                4.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.955           18.8         1000       
   Water     9.78            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  8.79            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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