ChemSpider 2D Image | 4-Tritylphenol | C25H20O

4-Tritylphenol

  • Molecular FormulaC25H20O
  • Average mass336.426 Da
  • Monoisotopic mass336.151428 Da
  • ChemSpider ID63601

More details:

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

213-557-1 [EINECS]
4-(Triphenylmethyl)phenol
4-Tritylphenol [ACD/IUPAC Name]
4-Tritylphenol [German] [ACD/IUPAC Name]
4-Tritylphénol [French] [ACD/IUPAC Name]
978-86-9 [RN]
Phenol, 4-(triphenylmethyl)- [ACD/Index Name]
p-Tritylphenol
[978-86-9] [RN]
4-[2-(diphenylmethyl)phenyl]phenol
More...

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

2290531 [Beilstein] [DBID]
108545_ALDRICH [DBID]
AI3-61705 [DBID]
NCIOpen2_007452 [DBID]
NSC39742 [DBID]
NSC56593 [DBID]
ZINC04118742 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 224.9±12.0 °C
Index of Refraction: 1.638
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24243.32
ACD/KOC (pH 5.5): 47871.14
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24206.08
ACD/KOC (pH 7.4): 47797.61
Polar Surface Area: 20 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 294.3±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  0.0715
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -7.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9035
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5760
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  67.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0089 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.736E+007
      Log Koc:  7.437 

 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 = 4.349 (BCF = 2.231e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.304E+006  hours   (1.377E+005 days)
    Half-Life from Model Lake : 3.605E+007  hours   (1.502E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.033           4.84         1000       
   Water     2.31            900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  60.3            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement