ChemSpider 2D Image | N-[2-(2,3-Dichlorophenoxy)ethyl]-2-quinolinecarboxamide | C18H14Cl2N2O2

N-[2-(2,3-Dichlorophenoxy)ethyl]-2-quinolinecarboxamide

  • Molecular FormulaC18H14Cl2N2O2
  • Average mass361.222 Da
  • Monoisotopic mass360.043243 Da
  • ChemSpider ID505877

More details:

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

2-Quinolinecarboxamide, N-[2-(2,3-dichlorophenoxy)ethyl]- [ACD/Index Name]
N-[2-(2,3-Dichlorophénoxy)éthyl]-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(2,3-Dichlorophenoxy)ethyl]-2-quinolinecarboxamide [ACD/IUPAC Name]
N-[2-(2,3-Dichlorphenoxy)ethyl]-2-chinolincarboxamid [German] [ACD/IUPAC Name]
309921-39-9 [RN]
MFCD02039510
N-[2-(2,3-dichlorophenoxy)ethyl]-2-quinolylcarboxamide
N-[2-(2,3-dichlorophenoxy)ethyl]quinoline-2-carboxamide
Quinoline-2-carboxylic acid [2-(2,3-dichloro-phenoxy)-ethyl]-amide

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

A2263/0095316 [DBID]
ZINC02996869 [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: 607.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 321.0±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1888.70
ACD/KOC (pH 5.5): 7703.08
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1888.71
ACD/KOC (pH 7.4): 7703.16
Polar Surface Area: 51 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 265.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  0.2747
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.765E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5528
   Biowin2 (Non-Linear Model)     :   0.2293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8754  (months      )
   Biowin4 (Primary Survey Model) :   3.2784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1652
 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):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  3.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9019 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.071E+004
      Log Koc:  4.849 

 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 = 3.164 (BCF = 1458)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.677E+011  hours   (2.366E+010 days)
    Half-Life from Model Lake : 6.194E+012  hours   (2.581E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       1.83e-006       6.28         1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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