ChemSpider 2D Image | 3-{[(3-Methoxy-2-naphthoyl)carbamothioyl]amino}-4-methylbenzoic acid | C21H18N2O4S

3-{[(3-Methoxy-2-naphthoyl)carbamothioyl]amino}-4-methylbenzoic acid

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID1447551

More details:

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

3-{[(3-Methoxy-2-naphthoyl)carbamothioyl]amino}-4-methylbenzoesäure [German] [ACD/IUPAC Name]
3-{[(3-Methoxy-2-naphthoyl)carbamothioyl]amino}-4-methylbenzoic acid [ACD/IUPAC Name]
Acide 3-{[(3-méthoxy-2-naphtoyl)carbamothioyl]amino}-4-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[[(3-methoxy-2-naphthalenyl)carbonyl]amino]thioxomethyl]amino]-4-methyl- [ACD/Index Name]
3-({[(3-methoxy-2-naphthoyl)amino]carbonothioyl}amino)-4-methylbenzoic acid
3-({[(3-methoxynaphthalen-2-yl)carbonyl]carbamothioyl}amino)-4-methylbenzoic acid
3-(3-(3-methoxy-2-naphthoyl)thioureido)-4-methylbenzoic acid
3-[(3-methoxy-2-naphthoyl)thiocarbamoylamino]-4-methyl-benzoic acid
3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-4-methylbenzoic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 85.11
    ACD/KOC (pH 5.5): 434.46
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.68
    Polar Surface Area: 120 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 285.5±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) =  5.15
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  639.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  277.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
        Subcooled liquid VP: 6.72E-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):  0.1313
           log Kow used: 5.15 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0010778 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.17E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.309E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.15  (KowWin est)
      Log Kaw used:  -15.533  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.683
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3435
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1740  (months      )
       Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4799
       Biowin6 (MITI Non-Linear Model):   0.1285
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1663
     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):  8.96E-010 Pa (6.72E-012 mm Hg)
      Log Koa (Koawin est  ): 20.683
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.35E+003 
           Octanol/air (Koa) model:  1.18E+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 =  62.6061 E-12 cm3/molecule-sec
          Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.050 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    :  185.6
          Log Koc:  2.269 
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.15 (estimated)
     Volatilization from Water:
        Henry LC:  7.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.622E+014  hours   (6.757E+012 days)
        Half-Life from Model Lake : 1.769E+015  hours   (7.372E+013 days)
     Removal In Wastewater Treatment:
        Total removal:              81.93  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.22  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       6.9e-006        4.1          1000       
       Water     5.55            1.44e+003    1000       
       Soil      71.1            2.88e+003    1000       
       Sediment  23.4            1.3e+004     0          
         Persistence Time: 3.7e+003 hr

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