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Search term: MF = 'C_{17}H_{18}N_{2}O_{4}S'
ChemSpider 2D Image | N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide | C17H18N2O4S

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

  • Molecular FormulaC17H18N2O4S
  • Average mass346.401 Da
  • Monoisotopic mass346.098724 Da
  • ChemSpider ID727382

More details:

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

Benzamide, N-[[(2,5-dimethoxyphenyl)amino]thioxomethyl]-4-methoxy- [ACD/Index Name]
N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[(2,5-Dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide [ACD/IUPAC Name]
N-[(2,5-Diméthoxyphényl)carbamothioyl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxy-phenyl)-3-(4-methoxy-benzoyl)-thiourea
501105-67-5 [RN]
AC1LH68D
AGN-PC-0JWQ4Z
AKOS000493433
ARONIS003628
More...

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

AN-329/40415209 [DBID]
ZINC00358083 [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: 1.631
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.16
    ACD/KOC (pH 5.5): 844.43
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 71.38
    ACD/KOC (pH 7.4): 699.56
    Polar Surface Area: 101 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 270.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-011  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  4.404
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3987
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.9902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5793
   Biowin6 (MITI Non-Linear Model):   0.3025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6723
 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):  1.01E-006 Pa (7.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9888 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.1
      Log Koc:  2.410 

 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 = 2.158 (BCF = 143.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.394E+010  hours   (3.914E+009 days)
    Half-Life from Model Lake : 1.025E+012  hours   (4.27E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       9.53e-006       1.23         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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