ChemSpider 2D Image | Ethyl 2-{[(4-methoxy-3-nitrobenzoyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C19H19N3O6S2

Ethyl 2-{[(4-methoxy-3-nitrobenzoyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC19H19N3O6S2
  • Average mass449.501 Da
  • Monoisotopic mass449.071533 Da
  • ChemSpider ID1407802

More details:

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

2-[[[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
2-{[(4-Méthoxy-3-nitrobenzoyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[[(4-methoxy-3-nitrobenzoyl)amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-methoxy-3-nitrobenzoyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-methoxy-3-nitrobenzoyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
433329-89-6 [RN]
ethyl 2-({[(4-methoxy-3-nitrobenzoyl)amino]carbonothioyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-(3-(4-methoxy-3-nitrobenzoyl)thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Ethyl 2-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-{[({3-nitro-4-methoxybenzoyl}amino)carbothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/40934524 [DBID]

    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: 1.683
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2087.91
    ACD/KOC (pH 5.5): 8151.47
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 424.65
    ACD/KOC (pH 7.4): 1657.88
    Polar Surface Area: 183 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 307.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.03365
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -14.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0642
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8602  (months      )
   Biowin4 (Primary Survey Model) :   3.6707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9469
 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):  1.04E-009 Pa (7.78E-012 mm Hg)
  Log Koa (Koawin est  ): 19.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  1.36E+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 = 210.3661 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  391.3
      Log Koc:  2.592 

 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 = 3.140 (BCF = 1382)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+013  hours   (1.197E+012 days)
    Half-Life from Model Lake : 3.135E+014  hours   (1.306E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       3.78e-005       1.22         1000       
   Water     6.2             1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

    Click to predict properties on the Chemicalize site


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