ChemSpider 2D Image | N-(2-Chloro-6-fluorobenzoyl)-6-methoxy-3,4-dihydro-1(2H)-quinolinecarboxamide | C18H16ClFN2O3

N-(2-Chloro-6-fluorobenzoyl)-6-methoxy-3,4-dihydro-1(2H)-quinolinecarboxamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID2077252

More details:

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

1(2H)-Quinolinecarboxamide, N-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-6-methoxy- [ACD/Index Name]
N-(2-Chlor-6-fluorbenzoyl)-6-methoxy-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzoyl)-6-méthoxy-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzoyl)-6-methoxy-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N1-(2-chloro-6-fluorobenzoyl)-6-methoxy-1,2,3,4-tetrahydroquinoline-1-carboxamide

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

Maybridge1_001129 [DBID]
ZINC01040666 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 377.97
ACD/KOC (pH 5.5): 2434.34
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 342.90
ACD/KOC (pH 7.4): 2208.48
Polar Surface Area: 59 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 267.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.95E-010 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):  1.271
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.727E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6509  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4021
 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):  7.93E-008 Pa (5.95E-010 mm Hg)
  Log Koa (Koawin est  ): 13.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6203 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2195
      Log Koc:  3.341 

 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 = 2.555 (BCF = 359.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+008  hours   (5.823E+006 days)
    Half-Life from Model Lake : 1.524E+009  hours   (6.352E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0183          6.65         1000       
   Water     4.52            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  3.53            3.89e+004    0          
     Persistence Time: 6.74e+003 hr

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