ChemSpider 2D Image | 9-Butyl-9-phenyl-9,10-dihydrophenanthrene | C24H24

9-Butyl-9-phenyl-9,10-dihydrophenanthrene

  • Molecular FormulaC24H24
  • Average mass312.447 Da
  • Monoisotopic mass312.187805 Da
  • ChemSpider ID2985484

More details:

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

9-Butyl-9-phenyl-9,10-dihydrophenanthren [German] [ACD/IUPAC Name]
9-Butyl-9-phenyl-9,10-dihydrophenanthrene [ACD/IUPAC Name]
9-Butyl-9-phényl-9,10-dihydrophénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 9-butyl-9,10-dihydro-9-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: 429.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.8±0.8 kJ/mol
Flash Point: 210.9±17.3 °C
Index of Refraction: 1.593
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 292507.13
ACD/KOC (pH 5.5): 284599.81
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 292507.13
ACD/KOC (pH 7.4): 284599.81
Polar Surface Area: 0 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 299.3±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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.0001812
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8785e-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 :   5.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -2.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.7443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0500
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9617
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0828
     BioHC Half-Life (days)     : 121.0148

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7773 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.392E+006
      Log Koc:  6.924 

 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 = 3.735 (BCF = 5435)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.38  hours
    Half-Life from Model Lake :      370.6  hours   (15.44 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.142           14.4         1000       
   Water     1.87            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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