ChemSpider 2D Image | 2-({4-[Bis(2-cyanoethyl)sulfamoyl]benzoyl}amino)-3-thiophenecarboxamide | C18H17N5O4S2

2-({4-[Bis(2-cyanoethyl)sulfamoyl]benzoyl}amino)-3-thiophenecarboxamide

  • Molecular FormulaC18H17N5O4S2
  • Average mass431.489 Da
  • Monoisotopic mass431.072205 Da
  • ChemSpider ID18388532

More details:

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

2-({4-[Bis(2-cyanethyl)sulfamoyl]benzoyl}amino)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-({4-[Bis(2-cyanoethyl)sulfamoyl]benzoyl}amino)-3-thiophenecarboxamide [ACD/IUPAC Name]
2-({4-[Bis(2-cyanoéthyl)sulfamoyl]benzoyl}amino)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-[[4-[[bis(2-cyanoethyl)amino]sulfonyl]benzoyl]amino]- [ACD/Index Name]
2-(4-(N,N-bis(2-cyanoethyl)sulfamoyl)benzamido)thiophene-3-carboxamide
2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]thiophene-3-carboxamide
2-{4-[bis(2-cyanoethyl)sulfamoyl]benzamido}thiophene-3-carboxamide
864940-77-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 106.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.95
    ACD/KOC (pH 5.5): 93.08
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.95
    ACD/KOC (pH 7.4): 93.08
    Polar Surface Area: 194 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 294.8±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-018  (Modified Grain method)
    Subcooled liquid VP: 6.68E-015 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):  187.7
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2064.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.078E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -20.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5764
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9725  (months      )
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7683
 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):  8.91E-013 Pa (6.68E-015 mm Hg)
  Log Koa (Koawin est  ): 20.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+006 
       Octanol/air (Koa) model:  2.71E+007 
   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 =   9.4458 E-12 cm3/molecule-sec
      Half-Life =     1.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.588 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    :  825.3
      Log Koc:  2.917 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+019  hours   (1.022E+018 days)
    Half-Life from Model Lake : 2.675E+020  hours   (1.115E+019 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       2.12e-007       27.2         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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