ChemSpider 2D Image | 2-[({4-[(2-Nitrophenyl)sulfonyl]-1-piperazinyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C20H23N5O6S2

2-[({4-[(2-Nitrophenyl)sulfonyl]-1-piperazinyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC20H23N5O6S2
  • Average mass493.556 Da
  • Monoisotopic mass493.108978 Da
  • ChemSpider ID1792778

More details:

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

1-Piperazineacetamide, N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
2-[({4-[(2-Nitrophenyl)sulfonyl]-1-piperazinyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[({4-[(2-Nitrophenyl)sulfonyl]-1-piperazinyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(2-{4-[(2-Nitrophényl)sulfonyl]-1-pipérazinyl}acétyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]

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: 1.678
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.10
ACD/KOC (pH 5.5): 611.94
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.64
ACD/KOC (pH 7.4): 617.95
Polar Surface Area: 195 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 323.5±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-019  (Modified Grain method)
    Subcooled liquid VP: 2.54E-015 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):  33.06
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -19.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5319
   Biowin2 (Non-Linear Model)     :   0.1002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4260  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7058
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7880
 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):  3.39E-013 Pa (2.54E-015 mm Hg)
  Log Koa (Koawin est  ): 20.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+006 
       Octanol/air (Koa) model:  8.83E+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 = 287.1538 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.819 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    :  1.046E+004
      Log Koc:  4.020 

 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 = 0.190 (BCF = 1.548)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+018  hours   (5.513E+016 days)
    Half-Life from Model Lake : 1.444E+019  hours   (6.015E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.69e-006       0.894        1000       
   Water     44.7            4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.78e+003 hr

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