ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C23H29ClN4O4S

N-(5-Chloro-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC23H29ClN4O4S
  • Average mass493.019 Da
  • Monoisotopic mass492.159790 Da
  • ChemSpider ID2929580

More details:






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

1-Piperazineacetamide, N-[3-[[(5-chloro-2-methoxyphenyl)amino]carbonyl]-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-(2-hydroxyethyl)- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-({2-[4-(2-hydroxyéthyl)-1-pipérazinyl]acétyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-{2-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-acetylamino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (5-chloro-2-methoxy-phenyl)-amide
N-(5-chloro-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)piperazin-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 17.69
ACD/KOC (pH 5.5): 134.18
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 186.76
ACD/KOC (pH 7.4): 1416.47
Polar Surface Area: 122 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 355.6±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-021  (Modified Grain method)
    Subcooled liquid VP: 1E-017 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):  37.03
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.321E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.1538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6689
 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):  1.33E-015 Pa (1E-017 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+009 
       Octanol/air (Koa) model:  8.49E+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 = 305.9574 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.171 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1794
      Log Koc:  3.254 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+018  hours   (7.31E+016 days)
    Half-Life from Model Lake : 1.914E+019  hours   (7.975E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00141         0.411        1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.47e+003 hr




                    

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