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Search term: MF = 'C_{28}H_{28}ClN_{3}OS'
ChemSpider 2D Image | 2-[(3-Chlorophenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-quinolinecarboxamide | C28H28ClN3OS

2-[(3-Chlorophenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-quinolinecarboxamide

  • Molecular FormulaC28H28ClN3OS
  • Average mass490.059 Da
  • Monoisotopic mass489.164154 Da
  • ChemSpider ID3364637

More details:

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

2-[(3-Chlorophényl)sulfanyl]-N-{3-[éthyl(3-méthylphényl)amino]propyl}-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-[(3-Chlorophenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-quinolinecarboxamide [ACD/IUPAC Name]
2-[(3-Chlorphenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-[(3-chlorophenyl)thio]-N-[3-[ethyl(3-methylphenyl)amino]propyl]- [ACD/Index Name]
2-[(3-chlorophenyl)thio]-N-{3-[ethyl(3-methylphenyl)amino]propyl}quinoline-4-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.7±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 17073.65
ACD/KOC (pH 5.5): 23137.12
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 86389.50
ACD/KOC (pH 7.4): 117069.50
Polar Surface Area: 71 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 384.2±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-016  (Modified Grain method)
    Subcooled liquid VP: 9.44E-013 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):  0.0002409
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -13.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3914
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3515
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7969
 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):  1.26E-010 Pa (9.44E-013 mm Hg)
  Log Koa (Koawin est  ): 21.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+004 
       Octanol/air (Koa) model:  8.57E+008 
   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 = 245.6047 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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    :  1.155E+007
      Log Koc:  7.063 

 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 = 3.914 (BCF = 8196)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+012  hours   (1.725E+011 days)
    Half-Life from Model Lake : 4.517E+013  hours   (1.882E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000515        1.05         1000       
   Water     0.621           4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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