ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-4-(methylamino)-3-nitrobenzamide | C13H17N3O5S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-4-(methylamino)-3-nitrobenzamide

  • Molecular FormulaC13H17N3O5S
  • Average mass327.356 Da
  • Monoisotopic mass327.088898 Da
  • ChemSpider ID2160301

More details:

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

Benzamide, N-methyl-4-(methylamino)-3-nitro-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-4-(methylamino)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-4-(methylamino)-3-nitrobenzamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-méthyl-4-(méthylamino)-3-nitrobenzamide [French] [ACD/IUPAC Name]
371209-00-6 [RN]
IRPICCSOOMTUQO-UHFFFAOYSA-N
N-(1,1-dioxidotetrahydro-3-thienyl)-3-nitro-N-methyl-4-(methylamino)benzamide
N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
N-(1,1-dioxothiolan-3-yl)-N-methyl[4-(methylamino)-3-nitrophenyl]carboxamide
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(methylamino)-3-nitrobenzamide

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

BAS 03773026 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 628.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 79.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.62
    ACD/KOC (pH 5.5): 49.07
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.62
    ACD/KOC (pH 7.4): 49.07
    Polar Surface Area: 121 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 228.7±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  889.1
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8103.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -14.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2631
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3833
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9897
 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):  8.23E-006 Pa (6.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  51.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7581 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.097 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+013  hours   (9.371E+011 days)
    Half-Life from Model Lake : 2.454E+014  hours   (1.022E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.12e-008       6.15         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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