ChemSpider 2D Image | Methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C20H23N3O3S3

Methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC20H23N3O3S3
  • Average mass449.610 Da
  • Monoisotopic mass449.090149 Da
  • ChemSpider ID3704168

More details:

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

2-[({2-[(6-Méthyl-4,5,6,7-tétrahydro-1-benzothiophén-3-yl)carbonyl]hydrazino}carbonothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-, 2-[[[5,6-dihydro-3-(methoxycarbonyl)-4H-cyclopenta[b]thien-2-yl]amino]thioxomethyl]hydrazide [ACD/Index Name]
Methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}carbonothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazinyl}carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Methyl-2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}carbonothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
methyl 2-[({[(6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))carbonylamino]amino}thioxomethyl)amino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate
methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)carbonyl]hydrazino}carbonothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-[({2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazinyl}carbonothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
MFCD03944031

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7689.13
ACD/KOC (pH 5.5): 21038.64
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7301.18
ACD/KOC (pH 7.4): 19977.14
Polar Surface Area: 168 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 320.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.1815
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.812E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0272
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1419  (months      )
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4768
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 18.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  1.19E+006 
   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 = 398.9582 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.303 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  7565
      Log Koc:  3.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.832 (BCF = 678.6)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.302E+012  hours   (2.626E+011 days)
    Half-Life from Model Lake : 6.875E+013  hours   (2.864E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000127        0.547        1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.12            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement