ChemSpider 2D Image | Ethyl 2-{[(4-sulfamoylbenzyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate | C21H27N3O4S3

Ethyl 2-{[(4-sulfamoylbenzyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

  • Molecular FormulaC21H27N3O4S3
  • Average mass481.652 Da
  • Monoisotopic mass481.116364 Da
  • ChemSpider ID1652271

More details:

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

2-{[(4-Sulfamoylbenzyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxylic acid, 2-[[[[[4-(aminosulfonyl)phenyl]methyl]amino]thioxomethyl]amino]-4,5,6,7,8,9-hexahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-sulfamoylbenzyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-sulfamoylbenzyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[3-(4-Sulfamoyl-benzyl)-thioureido]-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid ethyl ester
ethyl 2-[({[(4-sulfamoylphenyl)methyl]amino}thioxomethyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[2,1-b]thiophene-3-carboxylate
ethyl 2-[({[4-(aminosulfonyl)benzyl]amino}carbonothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
MFCD05135680

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

ZINC02858033 [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: 686.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.2±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3832.72
ACD/KOC (pH 5.5): 12783.91
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3823.58
ACD/KOC (pH 7.4): 12753.42
Polar Surface Area: 179 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 355.0±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.28E-012 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):  1.136
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0119
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0711  (months      )
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2559
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7262
 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):  1.24E-009 Pa (9.28E-012 mm Hg)
  Log Koa (Koawin est  ): 17.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+003 
       Octanol/air (Koa) model:  2.55E+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 = 281.2977 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.377 Min
   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    :  1.895E+004
      Log Koc:  4.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.839 (BCF = 689.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+011  hours   (5.708E+009 days)
    Half-Life from Model Lake : 1.494E+012  hours   (6.227E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00563         0.912        1000       
   Water     8.41            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  10.5            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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