ChemSpider 2D Image | 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE | C22H20ClN3O3S

5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE

  • Molecular FormulaC22H20ClN3O3S
  • Average mass441.931 Da
  • Monoisotopic mass441.091400 Da
  • ChemSpider ID8130590

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino]cyclopentyl]- [ACD/Index Name]
5-Chlor-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclopentyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
5-Chloro-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclopentyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclopentyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-[(1R,2S)-2-{[4-(2-oxopyridin-1(2H)-yl)benzoyl]amino}cyclopentyl]thiophene-2-carboxamide
5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)thiophene-2-carboxamide
5-chloro-N-[(1R,2S)-2-[4-(2-oxo-1,2-dihydropyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide
5-chloro-N-[(1R,2S)-2-[4-(2-oxopyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide
5-chloro-N-[(1R,2S)-2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)benzene]amido}cyclopentyl]thiophene-2-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 390.9±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.71
ACD/KOC (pH 5.5): 345.61
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.71
ACD/KOC (pH 7.4): 345.61
Polar Surface Area: 107 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 309.0±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-017  (Modified Grain method)
    Subcooled liquid VP: 8.66E-014 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):  3.637
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.554E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -15.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9852
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8533  (months      )
   Biowin4 (Primary Survey Model) :   3.6611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0584
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4176
 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):  1.15E-011 Pa (8.66E-014 mm Hg)
  Log Koa (Koawin est  ): 19.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  2.61E+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 =  76.3661 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  381.2
      Log Koc:  2.581 

 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 = 1.701 (BCF = 50.28)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.049E+014  hours   (1.687E+013 days)
    Half-Life from Model Lake : 4.417E+015  hours   (1.84E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000378        3.06         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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