ChemSpider 2D Image | 3-Ethoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide | C17H17N3O4S

3-Ethoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide

  • Molecular FormulaC17H17N3O4S
  • Average mass359.400 Da
  • Monoisotopic mass359.093964 Da
  • ChemSpider ID2188293

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

3-Ethoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3-Ethoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Éthoxy-N-[(2-méthyl-4-nitrophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-ethoxy-N-[[(2-methyl-4-nitrophenyl)amino]thioxomethyl]- [ACD/Index Name]
(3-ethoxyphenyl)-N-{[(2-methyl-4-nitrophenyl)amino]thioxomethyl}carboxamide
1-(3-Ethoxy-benzoyl)-3-(2-methyl-4-nitro-phenyl)-thiourea
3-(3-ETHOXYBENZOYL)-1-(2-METHYL-4-NITROPHENYL)THIOUREA
3-ethoxy-N-{[(2-methyl-4-nitrophenyl)amino]carbonothioyl}benzamide
432502-53-9 [RN]
AC1MF6QH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40682738 [DBID]
ZINC04622096 [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: 1.663
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.52
    ACD/KOC (pH 5.5): 1708.35
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 198.52
    ACD/KOC (pH 7.4): 1471.23
    Polar Surface Area: 128 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 267.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.3822
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8783
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9940  (months      )
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0526
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4291
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  8.07E+003 
   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 =  27.4089 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.683 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    :  397.6
      Log Koc:  2.599 

 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 = 2.693 (BCF = 492.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.811E+010  hours   (2.421E+009 days)
    Half-Life from Model Lake :  6.34E+011  hours   (2.641E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000102        9.36         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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