ChemSpider 2D Image | N-Cycloheptyl-2-(2-furyl)-4-quinolinecarboxamide | C21H22N2O2

N-Cycloheptyl-2-(2-furyl)-4-quinolinecarboxamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID763414

More details:

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

4-Quinolinecarboxamide, N-cycloheptyl-2-(2-furanyl)- [ACD/Index Name]
N-Cycloheptyl-2-(2-furyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-2-(2-furyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-2-(2-furyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-Cycloheptyl-2-(2-furyl)quinoline-4-carboxamide
2-Furan-2-yl-quinoline-4-carboxylic acid cycloheptylamide
352687-80-0 [RN]
AC1LI4MT
AC1Q5NQI
AGN-PC-0JXE5X
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12162152 [DBID]
BIM-0018084.P001 [DBID]
CBMicro_018151 [DBID]
ZINC00442381 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.8±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 98.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1112.09
    ACD/KOC (pH 5.5): 5270.05
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1113.97
    ACD/KOC (pH 7.4): 5278.97
    Polar Surface Area: 55 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 275.5±5.0 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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.2535
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7985
   Biowin2 (Non-Linear Model)     :   0.7214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0404
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1759
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  9.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3806 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.402E+005
      Log Koc:  5.147 

 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 = 3.341 (BCF = 2193)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.31E+009  hours   (3.879E+008 days)
    Half-Life from Model Lake : 1.016E+011  hours   (4.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00026         2.46         1000       
   Water     6.84            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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