ChemSpider 2D Image | N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methylbenzamide | C17H18N2O3S

N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methylbenzamide

  • Molecular FormulaC17H18N2O3S
  • Average mass330.401 Da
  • Monoisotopic mass330.103821 Da
  • ChemSpider ID714013

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

Benzamide, N-[[(2,5-dimethoxyphenyl)amino]thioxomethyl]-4-methyl- [ACD/Index Name]
N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(2,5-Diméthoxyphényl)carbamothioyl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxy-phenyl)-3-(4-methyl-benzoyl)-thiourea
1-(2,5-DIMETHOXYPHENYL)-3-(4-METHYLBENZOYL)THIOUREA
3-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)thiourea
333414-92-9 [RN]
AC1LG8W8
AGN-PC-0JWHZ1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15428871 [DBID]
BAS 02722494 [DBID]
ZINC00331146 [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: 1.638
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.94
    ACD/KOC (pH 5.5): 1158.23
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 115.38
    ACD/KOC (pH 7.4): 997.70
    Polar Surface Area: 92 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 262.9±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  2.195
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.713E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3290
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1695  (months      )
   Biowin4 (Primary Survey Model) :   3.8676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.1965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1426
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2952 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133
      Log Koc:  2.124 

 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 = 2.517 (BCF = 329.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+009  hours   (2.053E+008 days)
    Half-Life from Model Lake : 5.375E+010  hours   (2.24E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       8.25e-005       1.24         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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