ChemSpider 2D Image | N-({4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl}carbamothioyl)-2-phenylacetamide | C26H23N3O4S

N-({4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl}carbamothioyl)-2-phenylacetamide

  • Molecular FormulaC26H23N3O4S
  • Average mass473.543 Da
  • Monoisotopic mass473.140930 Da
  • ChemSpider ID9700513

More details:

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

Benzeneacetamide, N-[[[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-({4-[(6,7-Dimethoxy-4-chinolinyl)oxy]phenyl}carbamothioyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-({4-[(6,7-Diméthoxy-4-quinoléinyl)oxy]phényl}carbamothioyl)-2-phénylacétamide [French] [ACD/IUPAC Name]
N-({4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl}carbamothioyl)-2-phenylacetamide [ACD/IUPAC Name]
N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
CHEMBL205372
DF6
N-{4-[(6,7-Dimethoxy-4-quinolyl)oxy]phenyl}-N'-(2-phenylacetyl)thiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 146.13
ACD/KOC (pH 5.5): 745.07
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 807.18
ACD/KOC (pH 7.4): 4115.41
Polar Surface Area: 114 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 359.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-016  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.04414
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -17.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5209
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8171  (months      )
   Biowin4 (Primary Survey Model) :   3.7431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1942
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0690
 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):  6.53E-011 Pa (4.9E-013 mm Hg)
  Log Koa (Koawin est  ): 22.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+004 
       Octanol/air (Koa) model:  3.63E+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 = 231.1543 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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    :  2.811E+005
      Log Koc:  5.449 

 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 = 3.248 (BCF = 1771)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.713E+015  hours   (2.381E+014 days)
    Half-Life from Model Lake : 6.233E+016  hours   (2.597E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       3.36e-006       1.11         1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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