ChemSpider 2D Image | Vacquinol-1 | C21H21ClN2O

Vacquinol-1

  • Molecular FormulaC21H21ClN2O
  • Average mass352.857 Da
  • Monoisotopic mass352.134247 Da
  • ChemSpider ID195218

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

(2-(4-chlorophenyl)-4-quinolinyl)(2-piperidinyl)methanol
[2-(4-Chlorophényl)-4-quinoléinyl](2-pipéridinyl)méthanol [French] [ACD/IUPAC Name]
[2-(4-Chlorophenyl)-4-quinolinyl](2-piperidinyl)methanol [ACD/IUPAC Name]
[2-(4-Chlorphenyl)-4-chinolinyl](2-piperidinyl)methanol [German] [ACD/IUPAC Name]
4-Quinolinemethanol, 2-(4-chlorophenyl)-α-2-piperidinyl- [ACD/Index Name]
Vacquinol-1
(2-(4-chlorophenyl)quinolin-4-yl)(piperidin-2-yl)methanol
[2-(4-CHLOROPHENYL)QUINOLIN-4-YL](PIPERIDIN-2-YL)METHANOL
[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylme
[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_000731 [DBID]
NSC13316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 46.81
Polar Surface Area: 45 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 283.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.41E-011 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):  12.08
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.1431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  7.21E-009 Pa (5.41E-011 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  416 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2934 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.353 

 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 = 1.987 (BCF = 97.01)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+012  hours   (9.371E+010 days)
    Half-Life from Model Lake : 2.454E+013  hours   (1.022E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       8.17e-005       1.94         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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