ChemSpider 2D Image | 2,2,3-Triphenylcyclobutanol | C22H20O

2,2,3-Triphenylcyclobutanol

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID245885

More details:






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

2,2,3-Triphenylcyclobutanol [ACD/IUPAC Name]
2,2,3-Triphenylcyclobutanol [German] [ACD/IUPAC Name]
2,2,3-Triphénylcyclobutanol [French] [ACD/IUPAC Name]
Cyclobutanol, 2,2,3-triphenyl- [ACD/Index Name]
29279-82-1 [RN]
2950-93-8 [RN]
CYCLOBUTANOL,2,2,3-TRIPHENYL-

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

NSC129684 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 173.1±21.0 °C
Index of Refraction: 1.640
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3175.26
ACD/KOC (pH 5.5): 11172.96
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3175.26
ACD/KOC (pH 7.4): 11172.96
Polar Surface Area: 20 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 258.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  1.82
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0183
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3042
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 12.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  0.494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4512 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+005
      Log Koc:  5.129 

 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 = 3.210 (BCF = 1622)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.95E+005  hours   (2.896E+004 days)
    Half-Life from Model Lake : 7.582E+006  hours   (3.159E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.142           14.7         1000       
   Water     8.91            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  24.2            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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