ChemSpider 2D Image | SN-10275 | C21H20Cl2N2O

SN-10275

  • Molecular FormulaC21H20Cl2N2O
  • Average mass387.302 Da
  • Monoisotopic mass386.095276 Da
  • ChemSpider ID171327

More details:

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

(6,8-Dichlor-2-phenyl-4-chinolinyl)(2-piperidinyl)methanol [German] [ACD/IUPAC Name]
(6,8-Dichloro-2-phényl-4-quinoléinyl)(2-pipéridinyl)méthanol [French] [ACD/IUPAC Name]
(6,8-Dichloro-2-phenyl-4-quinolinyl)(2-piperidinyl)methanol [ACD/IUPAC Name]
(6,8-dichloro-2-phenylquinolin-4-yl)(piperidin-2-yl)methanol
4-Quinolinemethanol, 6,8-dichloro-2-phenyl-α-2-piperidinyl- [ACD/Index Name]
SN-10275
(6,8-Dichloro-2-phenyl-quinolin-4-yl)-piperidin-2-yl-methanol
[-]-6,8-Dichloro-2-phenyl-α-[2-piperidyl]-4-quinoline methanol
16711-32-3 [RN]
33225-03-5 [RN]
More...

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

AIDS080643 [DBID]
AIDS-080643 [DBID]
AIDS088546 [DBID]
AIDS-088546 [DBID]
NSC305758 [DBID]
NSC305758 (MONOHYDROCHLORIDE) [DBID]
SN 10275 [DBID]
WR 7930 [DBID]
WR 79301 [DBID]
WR-007930 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.7±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.33
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 94.95
Polar Surface Area: 45 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 295.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  2.095
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.42 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 :   3.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -13.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6390
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1365  (months      )
   Biowin4 (Primary Survey Model) :   3.1359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0860
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6112
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  1.58E+006 
   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 = 121.5827 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 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    :  3.731E+005
      Log Koc:  5.572 

 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 = 2.483 (BCF = 304.1)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.183E+012  hours   (1.326E+011 days)
    Half-Life from Model Lake : 3.472E+013  hours   (1.447E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000133        2.11         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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