ChemSpider 2D Image | 2-[(Trityloxy)methyl]cyclohexanone | C26H26O2

2-[(Trityloxy)methyl]cyclohexanone

  • Molecular FormulaC26H26O2
  • Average mass370.483 Da
  • Monoisotopic mass370.193268 Da
  • ChemSpider ID91354

More details:

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

2-[(Trityloxy)methyl]cyclohexanon [German] [ACD/IUPAC Name]
2-[(Trityloxy)methyl]cyclohexanone [ACD/IUPAC Name]
2-[(Trityloxy)méthyl]cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[(triphenylmethoxy)methyl]- [ACD/Index Name]
2-(Triphenylmethoxymethyl)cyclohexanone
2-TRITYLOXYMETHYL CYCLOHEXANONE
7500-51-8 [RN]
78777-02-3 [RN]
Cyclohexanone, 2-((triphenylmethoxy)methyl)- (9CI)
Cyclohexanone, 2-[ (triphenylmethoxy)methyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 401678 [DBID]
NSC401678 [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: 496.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 195.7±20.9 °C
Index of Refraction: 1.582
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19800.54
ACD/KOC (pH 5.5): 41414.07
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19800.54
ACD/KOC (pH 7.4): 41414.07
Polar Surface Area: 26 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 334.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  0.0528
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.602E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -7.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4310
   Biowin2 (Non-Linear Model)     :   0.0787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2032  (months      )
   Biowin4 (Primary Survey Model) :   3.1425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0608
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3388
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6064 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.828E+005
      Log Koc:  5.451 

 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 = 3.759 (BCF = 5735)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+006  hours   (1.123E+005 days)
    Half-Life from Model Lake : 2.941E+007  hours   (1.225E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0158          4.88         1000       
   Water     3.2             1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 4.4e+003 hr

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