ChemSpider 2D Image | 1,3,5-Triphenylbenzene | C24H18

1,3,5-Triphenylbenzene

  • Molecular FormulaC24H18
  • Average mass306.400 Da
  • Monoisotopic mass306.140839 Da
  • ChemSpider ID11436

More details:






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

1,3,5-Triphenylbenzene
210-318-3 [EINECS]
5'-PHENYL-1,1':3',1"-TERPHENYL
5'-Phenyl-1,1':3',1''-terphenyl
612-71-5 [RN]
"3,5-DIPHENYL-1,1`-BIPHENYL"
"3,5-DIPHENYL-1,1`-BIPHENYL"|"3,5-DIPHENYL-1,1`-BIPHENYL"
[612-71-5]
1,1':3',1''-Terphenyl, 5'-phenyl-
1,1':3',1''-Terphenyl, 5'-phenyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

408MSO5WO3 [DBID]
442238_SUPELCO [DBID]
AI3-02595 [DBID]
BRN 1912744 [DBID]
NSC 17358 [DBID]
NSC17358 [DBID]
T82007_ALDRICH [DBID]
UNII:408MSO5WO3 [DBID]
UNII-408MSO5WO3 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 460.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.3±0.8 kJ/mol
Flash Point: 233.3±17.3 °C
Index of Refraction: 1.619
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 175327.97
ACD/KOC (pH 5.5): 197299.06
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 175327.97
ACD/KOC (pH 7.4): 197299.06
Polar Surface Area: 0 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 285.3±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-009  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  462 deg C
    Subcooled liquid VP: 2.47E-007 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):  0.006765
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -4.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9859
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0515
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2271
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9097
     BioHC Half-Life (days)     :   8.1234

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.0469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3851 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.918E+006
      Log Koc:  6.950 

 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 = 4.420 (BCF = 2.628e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      384.2  hours   (16.01 days)
    Half-Life from Model Lake :       4338  hours   (180.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.113           12.6         1000       
   Water     1.92            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.32e+003 hr




                    

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