ChemSpider 2D Image | 4-[(3-Nitrophenyl)sulfamoyl]-N-phenyl-2-thiophenecarboxamide | C17H13N3O5S2

4-[(3-Nitrophenyl)sulfamoyl]-N-phenyl-2-thiophenecarboxamide

  • Molecular FormulaC17H13N3O5S2
  • Average mass403.432 Da
  • Monoisotopic mass403.029663 Da
  • ChemSpider ID1687193

More details:

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

2-Thiophenecarboxamide, 4-[[(3-nitrophenyl)amino]sulfonyl]-N-phenyl- [ACD/Index Name]
4-[(3-Nitrophenyl)sulfamoyl]-N-phenyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
4-[(3-Nitrophenyl)sulfamoyl]-N-phenyl-2-thiophenecarboxamide [ACD/IUPAC Name]
4-[(3-Nitrophényl)sulfamoyl]-N-phényl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
(4-{[(3-nitrophenyl)amino]sulfonyl}(2-thienyl))-N-benzamide
4-[(3-nitrophenyl)sulfamoyl]-N-phenylthiophene-2-carboxamide
4-{[(3-nitrophenyl)amino]sulfonyl}-N-phenyl-2-thiophenecarboxamide

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

A2007/0084309 [DBID]
EU-0085422 [DBID]
ZINC02910473 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.80
ACD/KOC (pH 5.5): 1137.65
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 31.39
ACD/KOC (pH 7.4): 268.90
Polar Surface Area: 158 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 258.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3.408
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.3234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.3676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4586
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7774
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 17.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  5.07E+004 
   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 =  18.0012 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.130 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    :  8836
      Log Koc:  3.946 

 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 = 1.592 (BCF = 39.1)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+013  hours   (4.336E+011 days)
    Half-Life from Model Lake : 1.135E+014  hours   (4.73E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       7.17e-005       14.3         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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