ChemSpider 2D Image | 1,1,3-Trimethyl-3-phenyl-2-(2-phenyl-2-propanyl)indane | C27H30

1,1,3-Trimethyl-3-phenyl-2-(2-phenyl-2-propanyl)indane

  • Molecular FormulaC27H30
  • Average mass354.527 Da
  • Monoisotopic mass354.234741 Da
  • ChemSpider ID9167055

More details:

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

1,1,3-Trimethyl-3-phenyl-2-(2-phenyl-2-propanyl)indan [German] [ACD/IUPAC Name]
1,1,3-Trimethyl-3-phenyl-2-(2-phenyl-2-propanyl)indane [ACD/IUPAC Name]
1,1,3-Triméthyl-3-phényl-2-(2-phényl-2-propanyl)indane [French] [ACD/IUPAC Name]
1H-Indene, 2,3-dihydro-1,1,3-trimethyl-2-(1-methyl-1-phenylethyl)-3-phenyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.4±0.8 kJ/mol
Flash Point: 227.5±15.9 °C
Index of Refraction: 1.566
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 443735.13
ACD/KOC (pH 5.5): 383515.69
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 443735.13
ACD/KOC (pH 7.4): 383515.69
Polar Surface Area: 0 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 351.7±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) =  8.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  0.0001442
       log Kow used: 8.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.175e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.91  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2831
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8233  (months      )
   Biowin4 (Primary Survey Model) :   2.8857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4247
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8381
     BioHC Half-Life (days)     :  68.8884

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8918 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.699E+007
      Log Koc:  7.431 

 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 = 2.199 (BCF = 158.1)
       log Kow used: 8.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000137 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.968  hours
    Half-Life from Model Lake :      266.6  hours   (11.11 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0985          15.2         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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