ChemSpider 2D Image | N-[(2-Methoxyphenyl)carbamothioyl]-2-nitrobenzamide | C15H13N3O4S

N-[(2-Methoxyphenyl)carbamothioyl]-2-nitrobenzamide

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID2173442

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

Benzamide, N-[[(2-methoxyphenyl)amino]thioxomethyl]-2-nitro- [ACD/Index Name]
N-[(2-Methoxyphenyl)carbamothioyl]-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-[(2-Methoxyphenyl)carbamothioyl]-2-nitrobenzamide [ACD/IUPAC Name]
N-[(2-Méthoxyphényl)carbamothioyl]-2-nitrobenzamide [French] [ACD/IUPAC Name]
1-(2-Methoxy-phenyl)-3-(2-nitro-benzoyl)-thiourea
3-(2-METHOXYPHENYL)-1-(2-NITROBENZOYL)THIOUREA
428480-73-3 [RN]
MFCD02821863
N-(2-methoxyphenyl)-N'-(2-nitrobenzoyl)thiourea
N-{[(2-methoxyphenyl)amino]carbonothioyl}-2-nitrobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04687359 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.65
    ACD/KOC (pH 5.5): 580.71
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 15.35
    ACD/KOC (pH 7.4): 172.60
    Polar Surface Area: 128 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 234.5±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) =  3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  530.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
        Subcooled liquid VP: 4.63E-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):  4.345
           log Kow used: 3.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.096718 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.181E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.37  (KowWin est)
      Log Kaw used:  -12.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.645
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8370
       Biowin2 (Non-Linear Model)     :   0.9685
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1308  (months      )
       Biowin4 (Primary Survey Model) :   3.7493  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0534
       Biowin6 (MITI Non-Linear Model):   0.0046
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1787
     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):  6.17E-007 Pa (4.63E-009 mm Hg)
      Log Koa (Koawin est  ): 15.645
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.86 
           Octanol/air (Koa) model:  1.08E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.3844 E-12 cm3/molecule-sec
          Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.958 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  135.9
          Log Koc:  2.133 
    
     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 = 1.893 (BCF = 78.2)
           log Kow used: 3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.198E+010  hours   (3.416E+009 days)
        Half-Life from Model Lake : 8.943E+011  hours   (3.726E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.40  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.23  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       1.82e-005       5.92         1000       
       Water     9.47            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.587           1.3e+004     0          
         Persistence Time: 2.8e+003 hr
    
    
    
    
                        

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