ChemSpider 2D Image | 6-Bromo-2-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide | C22H21BrN2O2

6-Bromo-2-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID3272878

More details:

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

4-Quinolinecarboxamide, 6-bromo-2-(3-methylphenyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
6-Brom-2-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Bromo-2-(3-méthylphényl)-N-(tétrahydro-2-furanylméthyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Bromo-2-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
[6-bromo-2-(3-methylphenyl)(4-quinolyl)]-N-(oxolan-2-ylmethyl)carboxamide
6-BROMO-2-(3-METHYLPHENYL)-N-(OXOLAN-2-YLMETHYL)QUINOLINE-4-CARBOXAMIDE
6-bromo-2-(3-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide
6-BROMO-2-(3-METHYLPHENYL)-N-[(OXOLAN-2-YL)METHYL]QUINOLINE-4-CARBOXAMIDE
6-Bromo-2-m-tolyl-quinoline-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
MFCD03233380

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1069.57
ACD/KOC (pH 5.5): 5126.07
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1070.63
ACD/KOC (pH 7.4): 5131.11
Polar Surface Area: 51 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 310.6±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.09834
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -14.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3522
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9855  (months      )
   Biowin4 (Primary Survey Model) :   3.2077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4189
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 19.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  2.26E+007 
   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 =  42.0128 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.055 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    :  9.976E+004
      Log Koc:  4.999 

 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 = 3.209 (BCF = 1619)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.785E+013  hours   (1.577E+012 days)
    Half-Life from Model Lake : 4.129E+014  hours   (1.721E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       1.22e-006       6.11         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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