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Search term: MF = 'C_{15}H_{14}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 5,7-Dichloro-8-quinolinyl 1-piperidinecarboxylate | C15H14Cl2N2O2

5,7-Dichloro-8-quinolinyl 1-piperidinecarboxylate

  • Molecular FormulaC15H14Cl2N2O2
  • Average mass325.190 Da
  • Monoisotopic mass324.043243 Da
  • ChemSpider ID622099

More details:

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

1-Pipéridinecarboxylate de 5,7-dichloro-8-quinoléinyle [French] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 5,7-dichloro-8-quinolinyl ester [ACD/Index Name]
5,7-Dichlor-8-chinolinyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
5,7-Dichloro-8-quinolinyl 1-piperidinecarboxylate [ACD/IUPAC Name]
Piperidine-1-carboxylic acid 5,7-dichloro-quinolin-8-yl ester
(5,7-dichloroquinolin-8-yl) piperidine-1-carboxylate
347370-59-6 [RN]
5,7-dichloro-8-quinolyl piperidinecarboxylate
5,7-dichloroquinolin-8-yl piperidine-1-carboxylate
MFCD02585191

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

BAS 02106932 [DBID]
MLS000111848 [DBID]
SMR000107767 [DBID]
ZINC00106730 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 473.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.1±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1243.91
    ACD/KOC (pH 5.5): 5712.79
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1243.91
    ACD/KOC (pH 7.4): 5712.81
    Polar Surface Area: 42 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 231.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-008  (Modified Grain method)
    Subcooled liquid VP: 3.01E-006 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):  2.629
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3074
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0206  (months      )
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1549
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9502
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2451 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.459E-007  L/mol-sec
  Kb Half-Life at pH 8: 6.349E+004  years  
  Kb Half-Life at pH 7: 6.349E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.475 (BCF = 298.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+008  hours   (8.626E+006 days)
    Half-Life from Model Lake : 2.258E+009  hours   (9.41E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       3.18e-005       9.78         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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