ChemSpider 2D Image | h3btb | C27H18O6

h3btb

  • Molecular FormulaC27H18O6
  • Average mass438.428 Da
  • Monoisotopic mass438.110352 Da
  • ChemSpider ID8869650

More details:

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

1,3,5-Tris(4-carboxyphenyl)benzene
4,4',4'',-Benzene-1,3,5-triyl-tris(benzoic acid)
5'-(4-Carboxyphenyl)-[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid
50446-44-1 [RN]
h3btb
MFCD10000888 [MDL number]
"1,3,5-Tris(4-carboxyphenyl)benzene"
[1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid, 5'-(4-carboxyphenyl)-
[50446-44-1] [RN]
1,3,5-???(4-????????????)???
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 397.7±29.4 °C
Index of Refraction: 1.671
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 6.59
ACD/KOC (pH 5.5): 9.52
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 322.9±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-017  (Modified Grain method)
    Subcooled liquid VP: 2.86E-014 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):  0.002131
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-020  atm-m3/mole
   Group Method:   1.65E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.736E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -18.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0694
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6620
   Biowin6 (MITI Non-Linear Model):   0.2700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2014
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.81E-012 Pa (2.86E-014 mm Hg)
  Log Koa (Koawin est  ): 25.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+005 
       Octanol/air (Koa) model:  2.57E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5458 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.905E+007
      Log Koc:  7.280 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.43E+017  hours   (3.096E+016 days)
    Half-Life from Model Lake : 8.105E+018  hours   (3.377E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       4.53e-007       16.5         1000       
   Water     1.82            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 3.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement