ChemSpider 2D Image | 2-Methyl-3-nitro-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}benzamide | C19H21N3O6S

2-Methyl-3-nitro-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}benzamide

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID2235837

More details:

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

2-Methyl-3-nitro-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2-Methyl-3-nitro-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
2-Méthyl-3-nitro-N-{4-[(tétrahydro-2-furanylméthyl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-3-nitro-N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
(2-methyl-3-nitrophenyl)-N-(4-{[(oxolan-2-ylmethyl)amino]sulfonyl}phenyl)carboxamide
2-METHYL-3-NITRO-N-(4-{[(OXOLAN-2-YL)METHYL]SULFAMOYL}PHENYL)BENZAMIDE
2-methyl-3-nitro-N-(4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)benzamide
2-methyl-3-nitro-N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}phenyl)benzamide
2-methyl-3-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
2-METHYL-3-NITRO-N-{4-[(OXOLAN-2-YLMETHYL)SULFAMOYL]PHENYL}BENZAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.55
    ACD/KOC (pH 5.5): 672.00
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.53
    ACD/KOC (pH 7.4): 671.69
    Polar Surface Area: 139 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 302.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  2.005
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.928E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -16.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1603
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9649  (months      )
   Biowin4 (Primary Survey Model) :   3.2613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3752
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5375
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 19.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  5.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4756 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.627E+014  hours   (3.594E+013 days)
    Half-Life from Model Lake : 9.411E+015  hours   (3.921E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       7.88e-007       7.67         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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