ChemSpider 2D Image | N-(Benzylcarbamothioyl)-2-(3-isobutoxyphenyl)-4-quinolinecarboxamide | C28H27N3O2S

N-(Benzylcarbamothioyl)-2-(3-isobutoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H27N3O2S
  • Average mass469.598 Da
  • Monoisotopic mass469.182404 Da
  • ChemSpider ID3495103

More details:

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

4-Quinolinecarboxamide, 2-[3-(2-methylpropoxy)phenyl]-N-[[(phenylmethyl)amino]thioxomethyl]- [ACD/Index Name]
N-(Benzylcarbamothioyl)-2-(3-isobutoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-2-(3-isobutoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-2-(3-isobutoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-2-(3-isobutoxyphenyl)quinoline-4-carboxamide
{2-[3-(2-methylpropoxy)phenyl](4-quinolyl)}-N-{[benzylamino]thioxomethyl}carboxamide
1-Benzyl-3-[2-(3-isobutoxy-phenyl)-quinoline-4-carbonyl]-thiourea
1-BENZYL-3-{2-[3-(2-METHYLPROPOXY)PHENYL]QUINOLINE-4-CARBONYL}THIOUREA
438196-54-4 [RN]
AC1N82G3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017118 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 140.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5701.75
    ACD/KOC (pH 5.5): 16591.40
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 892.49
    ACD/KOC (pH 7.4): 2597.03
    Polar Surface Area: 95 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 387.3±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.001832
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.410E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2043
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5458
 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):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 21.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  1.48E+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 = 141.5318 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 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    :  2.111E+006
      Log Koc:  6.324 

 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 = 4.517 (BCF = 3.289e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.2E+013  hours   (2.167E+012 days)
    Half-Life from Model Lake : 5.673E+014  hours   (2.364E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.000328        1.81         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

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