ChemSpider 2D Image | 2-Methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylsulfanyl)benzamide | C16H16N2O4S

2-Methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylsulfanyl)benzamide

  • Molecular FormulaC16H16N2O4S
  • Average mass332.374 Da
  • Monoisotopic mass332.083069 Da
  • ChemSpider ID717401

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

2-Methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylsulfanyl)benzamide [ACD/IUPAC Name]
2-Méthoxy-N-(2-méthyl-5-nitrophényl)-4-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylthio)- [ACD/Index Name]
(2-methoxy-4-methylthiophenyl)-N-(2-methyl-5-nitrophenyl)carboxamide
2-methoxy-N-(2-methyl-5-nitrophenyl)-4-(methylthio)benzamide
2-methoxy-N-(2-methyl-5-nitrophenyl)-4-methylsulfanylbenzamide
2-Methoxy-N-(2-methyl-5-nitro-phenyl)-4-methylsulfanyl-benzamide
335205-06-6 [RN]
AC1LGGXB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432910 [DBID]
BAS 02257926 [DBID]
ZINC00337769 [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: 444.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.8±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 848.16
    ACD/KOC (pH 5.5): 4343.16
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 848.15
    ACD/KOC (pH 7.4): 4343.10
    Polar Surface Area: 109 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 59.2±5.0 dyne/cm
    Molar Volume: 250.7±5.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.5
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.7853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1079  (months      )
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8713
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 16.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  5.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7368 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1574
      Log Koc:  3.197 

 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 = 2.304 (BCF = 201.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+011  hours   (4.85E+009 days)
    Half-Life from Model Lake :  1.27E+012  hours   (5.291E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       4.69e-006       1.98         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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