ChemSpider 2D Image | Triphenylmethanol | C19H16O

Triphenylmethanol

  • Molecular FormulaC19H16O
  • Average mass260.330 Da
  • Monoisotopic mass260.120117 Da
  • ChemSpider ID6215

More details:



Featured data source



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

200-988-5 [EINECS]
76-84-6 [RN]
Benzenemethanol, α,α-diphenyl-
Benzenemethanol, α,α-diphenyl- [ACD/Index Name]
Methanol, triphenyl-
Methanol, triphenyl- (8CI)
TRIPHENYLCARBINOL
Triphenylmethanol [ACD/IUPAC Name] [Wiki]
Triphenylmethanol [German] [ACD/IUPAC Name]
Triphénylméthanol [French] [ACD/IUPAC Name]
More...

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

134848_ALDRICH [DBID]
564214_ALDRICH [DBID]
93060_FLUKA [DBID]
AI3-08929 [DBID]
AIDS000819 [DBID]
AIDS-000819 [DBID]
AR-360/42760202 [DBID]
NSC 4050 [DBID]
NSC4050 [DBID]
ZINC01710990 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 380.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 168.7±15.9 °C
Index of Refraction: 1.622
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.32
ACD/KOC (pH 5.5): 2769.31
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.32
ACD/KOC (pH 7.4): 2769.30
Polar Surface Area: 20 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 230.3±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) =  4.38
    Log Kow (Exper. database match) =  3.68
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    MP  (exp database):  164.2 deg C
    BP  (exp database):  380 deg C
    Subcooled liquid VP: 7.11E-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):  48.26
       log Kow used: 3.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1430 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5833 mg/L
    Wat Sol (Exper. database match) =  1430.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (exp database)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8239
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2751
 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):  9.48E-005 Pa (7.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0273 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.105E+004
      Log Koc:  4.323 

 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 = 2.134 (BCF = 136)
       log Kow used: 3.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+005  hours   (2.772E+004 days)
    Half-Life from Model Lake : 7.258E+006  hours   (3.024E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0366          19.7         1000       
   Water     11.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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