ChemSpider 2D Image | 2-{[(4-Acetamidophenyl)sulfonyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide | C23H31N3O4S2

2-{[(4-Acetamidophenyl)sulfonyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID3600122

More details:

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

2-{[(4-Acetamidophenyl)sulfonyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(4-Acetamidophenyl)sulfonyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(4-Acétamidophényl)sulfonyl]amino}-4,5,6,7,8,9,10,11,12,13-décahydrocyclododéca[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
Cyclododeca[b]thiophene-3-carboxamide, 2-[[[4-(acetylamino)phenyl]sulfonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydro- [ACD/Index Name]
2-({[4-(acetylamino)phenyl]sulfonyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[1,2-b]thiophene-3-carboxamide
2-({[4-(acetylamino)phenyl]sulfonyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
2-(4-Acetylamino-benzenesulfonylamino)-4,5,6,7,8,9,10,11,12,13-decahydro-1-thia-cyclopentacyclododecene-3-carboxylic acid amide
MFCD03073132

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13202.28
ACD/KOC (pH 5.5): 30965.98
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11309.90
ACD/KOC (pH 7.4): 26527.39
Polar Surface Area: 155 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 373.1±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-018  (Modified Grain method)
    Subcooled liquid VP: 1.4E-014 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):  0.008839
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -13.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0498
   Biowin2 (Non-Linear Model)     :   0.9406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8855  (months      )
   Biowin4 (Primary Survey Model) :   3.4324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3759
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9646
 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):  1.87E-012 Pa (1.4E-014 mm Hg)
  Log Koa (Koawin est  ): 19.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+006 
       Octanol/air (Koa) model:  1.02E+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 = 215.7040 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  1.142E+005
      Log Koc:  5.057 

 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 = 3.855 (BCF = 7155)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+012  hours   (1.09E+011 days)
    Half-Life from Model Lake : 2.855E+013  hours   (1.189E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0136          1.19         1000       
   Water     3.23            1.44e+003    1000       
   Soil      39.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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