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Search term: MF = 'C_{22}H_{17}NO'
ChemSpider 2D Image | Diphenyl(2-quinolinyl)methanol | C22H17NO

Diphenyl(2-quinolinyl)methanol

  • Molecular FormulaC22H17NO
  • Average mass311.376 Da
  • Monoisotopic mass311.131012 Da
  • ChemSpider ID2133434

More details:

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

2-Chinolinyl(diphenyl)methanol [German] [ACD/IUPAC Name]
2-Quinolinemethanol, α,α-diphenyl- [ACD/Index Name]
30836-61-4 [RN]
Diphényl(2-quinoléinyl)méthanol [French] [ACD/IUPAC Name]
Diphenyl(2-quinolinyl)methanol [ACD/IUPAC Name]
Diphenyl(quinolin-2-yl)methanol
MFCD00093200 [MDL number]
Quinoline-2-yl diphenyl methanol
α,α-DIPHENYL-2-QUINOLINEMETHANOL
diphenyl(2-quinolyl)carbinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04773032 [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: 494.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.1±27.3 °C
Index of Refraction: 1.677
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.52
ACD/KOC (pH 5.5): 3562.73
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.01
ACD/KOC (pH 7.4): 3609.52
Polar Surface Area: 33 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 257.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  1.426
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6716
   Biowin2 (Non-Linear Model)     :   0.6135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5887
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2878 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.337E+005
      Log Koc:  5.369 

 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 = 2.788 (BCF = 613.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.708E+009  hours   (2.378E+008 days)
    Half-Life from Model Lake : 6.227E+010  hours   (2.595E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000666        7.49         1000       
   Water     9.94            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.98            8.1e+003     0          
     Persistence Time: 2e+003 hr

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