ChemSpider 2D Image | Tritylformic acid | C20H16O2

Tritylformic acid

  • Molecular FormulaC20H16O2
  • Average mass288.340 Da
  • Monoisotopic mass288.115021 Da
  • ChemSpider ID62214

More details:

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

2,2,2-Triphenylacetic acid
Acide triphénylacétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,α-diphenyl- [ACD/Index Name]
triphenyl acetic acid
Triphenylacetic acid [ACD/IUPAC Name]
Triphenylessigsäure [German] [ACD/IUPAC Name]
Tritylformic acid
[595-91-5] [RN]
2,​2,​2-​triphenylacetic acid
2,2,2-triphenylacetate
More...

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

MFCD00004185 [DBID]
AI3-05839 [DBID]
AIDS017628 [DBID]
AIDS-017628 [DBID]
e2 [DBID]
Maybridge1_006927 [DBID]
NSC 61 [DBID]
NSC61 [DBID]
T81205_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 401.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 210.7±16.1 °C
Index of Refraction: 1.620
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 107.29
ACD/KOC (pH 5.5): 374.53
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 6.87
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 243.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  3.235
       log Kow used: 4.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45159 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.765E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2264
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0883
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4073 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.917E+004
      Log Koc:  4.593 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+006  hours   (1.438E+005 days)
    Half-Life from Model Lake : 3.766E+007  hours   (1.569E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00924         19.1         1000       
   Water     14              360          1000       
   Soil      77              720          1000       
   Sediment  8.92            3.24e+003    0          
     Persistence Time: 849 hr

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