Methyl 4-{[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)carbonyl]amino}benzoate

Molecular FormulaC₂₃H₂₈N₄O₄S
Average mass456.558 Da
Monoisotopic mass456.183136 Da
ChemSpider ID2197207

More details:

Names and Synonyms

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

4-{[(2-{[2-(4-Méthyl-1-pipérazinyl)acétyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophén-3-yl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]

Benzoic acid, 4-[[[5,6-dihydro-2-[[2-(4-methyl-1-piperazinyl)acetyl]amino]-4H-cyclopenta[b]thien-3-yl]carbonyl]amino]-, methyl ester [ACD/Index Name]

Methyl 4-{[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]

Methyl-4-{[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]

4-({2-[2-(4-Methyl-piperazin-1-yl)-acetylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl}-amino)-benzoic acid methyl ester

688030-72-0 [RN]

methyl 4-(2-(2-(4-methylpiperazin-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamido)benzoate

methyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate

methyl 4-{[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thien-3-yl)carbonyl]amino}benzoate

methyl 4-{[(2-{[(4-methylpiperazin-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)carbonyl]amino}benzoate

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	622.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.2±3.0 kJ/mol
Flash Point:	330.0±31.5 °C
Index of Refraction:	1.655
Molar Refractivity:	125.7±0.3 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.04
ACD/LogD (pH 5.5):	1.31
ACD/BCF (pH 5.5):	2.17
ACD/KOC (pH 5.5):	18.74
ACD/LogD (pH 7.4):	2.85
ACD/BCF (pH 7.4):	74.76
ACD/KOC (pH 7.4):	644.90
Polar Surface Area:	119 Å²
Polarizability:	49.8±0.5 10^-24cm³
Surface Tension:	62.3±3.0 dyne/cm
Molar Volume:	342.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-016  (Modified Grain method)
    Subcooled liquid VP: 3.75E-013 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):  5.274
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  797.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -18.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1485
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6360
 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):  5E-011 Pa (3.75E-013 mm Hg)
  Log Koa (Koawin est  ): 21.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+004 
       Octanol/air (Koa) model:  2.49E+008 
   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 = 356.5733 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.598 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    :  9788
      Log Koc:  3.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.473 (BCF = 29.69)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.868E+016  hours   (3.278E+015 days)
    Half-Life from Model Lake : 8.583E+017  hours   (3.576E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.97e-007       0.72         1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Methyl 4-{[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)carbonyl]amino}benzoate

More details:

Search ChemSpider:

Search Google: