ChemSpider 2D Image | N-[(2-Ethoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide | C19H22N2O5S

N-[(2-Ethoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID1031765

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

Benzamide, N-[[(2-ethoxyphenyl)amino]thioxomethyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[(2-Ethoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[(2-Ethoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[(2-Éthoxyphényl)carbamothioyl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
1-(2-Ethoxy-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea
72449-87-7 [RN]
AC1LNS48
AGN-PC-0K29ON
AKOS000497436
ARONIS007972
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41169080 [DBID]
ZINC01003674 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.61
    ACD/KOC (pH 5.5): 715.52
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 35.65
    ACD/KOC (pH 7.4): 371.82
    Polar Surface Area: 110 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 311.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-012  (Modified Grain method)
    Subcooled liquid VP: 9.46E-010 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):  3.247
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.215E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5096
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   4.0037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6851
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4525
 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):  1.26E-007 Pa (9.46E-010 mm Hg)
  Log Koa (Koawin est  ): 16.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  2.34E+004 
   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 = 137.5306 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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    :  1546
      Log Koc:  3.189 

 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 = 2.035 (BCF = 108.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+012  hours   (5.303E+010 days)
    Half-Life from Model Lake : 1.388E+013  hours   (5.785E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       6.54e-006       1.87         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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