ChemSpider 2D Image | Methyl 2-{[(3-methoxy-2-naphthoyl)carbamothioyl]amino}benzoate | C21H18N2O4S

Methyl 2-{[(3-methoxy-2-naphthoyl)carbamothioyl]amino}benzoate

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID899039

More details:

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

2-{[(3-Méthoxy-2-naphtoyl)carbamothioyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[[(3-methoxy-2-naphthalenyl)carbonyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(3-methoxy-2-naphthoyl)carbamothioyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(3-methoxy-2-naphthoyl)carbamothioyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[3-(3-Methoxy-naphthalene-2-carbonyl)-thioureido]-benzoic acid methyl ester
371130-59-5 [RN]
AC1LKQQH
AGN-PC-0JZTBM
AKOS003225726
MCULE-6284143114
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40724886 [DBID]
ZINC00724310 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1272.23
    ACD/KOC (pH 5.5): 5795.77
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 869.22
    ACD/KOC (pH 7.4): 3959.82
    Polar Surface Area: 109 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 294.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-013  (Modified Grain method)
    Subcooled liquid VP: 9.97E-011 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):  0.4218
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2861
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0632
 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):  1.33E-008 Pa (9.97E-011 mm Hg)
  Log Koa (Koawin est  ): 17.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  1.05E+005 
   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 =  61.6068 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.083 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    :  613
      Log Koc:  2.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.812 (BCF = 648.9)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+011  hours   (2.329E+010 days)
    Half-Life from Model Lake : 6.099E+012  hours   (2.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00022         4.17         1000       
   Water     9.85            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.47            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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