ChemSpider 2D Image | N,N'-Bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanediamide | C20H22N4O4S2

N,N'-Bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanediamide

  • Molecular FormulaC20H22N4O4S2
  • Average mass446.543 Da
  • Monoisotopic mass446.108246 Da
  • ChemSpider ID1311240

More details:

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

Ethanediamide, N1,N2-bis[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]- [ACD/Index Name]
N,N'-Bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanediamide [ACD/IUPAC Name]
N,N'-Bis(3-carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)éthanediamide [French] [ACD/IUPAC Name]
2-{[N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl]carbonylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
301233-82-9 [RN]
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
N1,N2-bis(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)oxalamide

    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: 1.736
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 559.39
    ACD/KOC (pH 5.5): 3224.13
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 556.87
    ACD/KOC (pH 7.4): 3209.56
    Polar Surface Area: 201 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 80.1±3.0 dyne/cm
    Molar Volume: 293.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  826.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-020  (Modified Grain method)
    Subcooled liquid VP: 6.21E-017 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):  3.293
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -23.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5942
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2537
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4026
 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):  8.28E-015 Pa (6.21E-017 mm Hg)
  Log Koa (Koawin est  ): 26.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+008 
       Octanol/air (Koa) model:  3.82E+013 
   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 = 214.2475 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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    :  1.212E+005
      Log Koc:  5.083 

 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 = 1.714 (BCF = 51.77)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.701E+021  hours   (2.376E+020 days)
    Half-Life from Model Lake :  6.22E+022  hours   (2.592E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.96e-008       1.2          1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

    Click to predict properties on the Chemicalize site


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