ChemSpider 2D Image | N-{(5-Chloro-8-hydroxy-7-quinolinyl)[4-(diethylamino)phenyl]methyl}butanamide | C24H28ClN3O2

N-{(5-Chloro-8-hydroxy-7-quinolinyl)[4-(diethylamino)phenyl]methyl}butanamide

  • Molecular FormulaC24H28ClN3O2
  • Average mass425.951 Da
  • Monoisotopic mass425.187012 Da
  • ChemSpider ID2202594

More details:

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

Butanamide, N-[(5-chloro-8-hydroxy-7-quinolinyl)[4-(diethylamino)phenyl]methyl]- [ACD/Index Name]
N-{(5-Chlor-8-hydroxy-7-chinolinyl)[4-(diethylamino)phenyl]methyl}butanamid [German] [ACD/IUPAC Name]
N-{(5-Chloro-8-hydroxy-7-quinoléinyl)[4-(diéthylamino)phényl]méthyl}butanamide [French] [ACD/IUPAC Name]
N-{(5-Chloro-8-hydroxy-7-quinolinyl)[4-(diethylamino)phenyl]methyl}butanamide [ACD/IUPAC Name]
N-[(5-CHLORO-8-HYDROXYQUINOLIN-7-YL)[4-(DIETHYLAMINO)PHENYL]METHYL]BUTANAMIDE

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

BAS 02169282 [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: 665.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 111.09
ACD/KOC (pH 5.5): 352.87
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 440.87
ACD/KOC (pH 7.4): 1400.41
Polar Surface Area: 65 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 350.3±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 4.06E-012 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):  0.3527
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -17.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7986  (months      )
   Biowin4 (Primary Survey Model) :   3.0250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1880
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9933
 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):  5.41E-010 Pa (4.06E-012 mm Hg)
  Log Koa (Koawin est  ): 22.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E+003 
       Octanol/air (Koa) model:  9.71E+009 
   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 = 242.8028 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.34E+006
      Log Koc:  6.369 

 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 = 3.228 (BCF = 1692)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.551E+016  hours   (6.463E+014 days)
    Half-Life from Model Lake : 1.692E+017  hours   (7.051E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.15e-007       1.06         1000       
   Water     5.75            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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