ChemSpider 2D Image | Methyl {4-[({4-[(4-methoxyphenyl)amino]phenyl}carbamothioyl)amino]phenyl}acetate | C23H23N3O3S

Methyl {4-[({4-[(4-methoxyphenyl)amino]phenyl}carbamothioyl)amino]phenyl}acetate

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID2231284

More details:

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

{4-[({4-[(4-Méthoxyphényl)amino]phényl}carbamothioyl)amino]phényl}acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[[[4-[(4-methoxyphenyl)amino]phenyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl {4-[({4-[(4-methoxyphenyl)amino]phenyl}carbamothioyl)amino]phenyl}acetate [ACD/IUPAC Name]
Methyl-{4-[({4-[(4-methoxyphenyl)amino]phenyl}carbamothioyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
(4-{3-[4-(4-Methoxy-phenylamino)-phenyl]-thioureido}-phenyl)-acetic acid methyl ester
708284-92-8 [RN]
methyl (4-{[({4-[(4-methoxyphenyl)amino]phenyl}amino)carbonothioyl]amino}phenyl)acetate
methyl 2-(4-(3-(4-((4-methoxyphenyl)amino)phenyl)thioureido)phenyl)acetate
methyl 2-[4-[[4-(4-methoxyanilino)phenyl]carbamothioylamino]phenyl]acetate

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

ZINC04702293 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.12
    ACD/KOC (pH 5.5): 2089.12
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.15
    ACD/KOC (pH 7.4): 2089.36
    Polar Surface Area: 104 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 320.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  0.2264
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0858  (months      )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0098
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0858
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3367 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.395E+004
      Log Koc:  4.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.904 (BCF = 801.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.233E+011  hours   (3.431E+010 days)
    Half-Life from Model Lake : 8.982E+012  hours   (3.742E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       8.29e-006       1.27         1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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