ChemSpider 2D Image | N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-2-methyl-3-pyrazolecarboxamide | C13H13ClN4O2S

N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-2-methyl-3-pyrazolecarboxamide

  • Molecular FormulaC13H13ClN4O2S
  • Average mass324.786 Da
  • Monoisotopic mass324.044769 Da
  • ChemSpider ID735294

More details:

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

1H-Pyrazole-5-carboxamide, N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-chloro-1-methyl- [ACD/Index Name]
N-(3-Carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chlor-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(3-Carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)-4-chloro-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-2-methyl-3-pyrazolecarboxamide
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid (3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-amide
515829-40-0 [RN]
MFCD03758727
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-2-methylpyrazole-3-carboxamide
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

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

AK-968/40940851 [DBID]
MLS000549092 [DBID]
SMR000114928 [DBID]
ZINC00371786 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 412.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.2±28.7 °C
    Index of Refraction: 1.788
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.69
    ACD/KOC (pH 5.5): 293.77
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.69
    ACD/KOC (pH 7.4): 293.74
    Polar Surface Area: 118 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 71.4±7.0 dyne/cm
    Molar Volume: 190.9±7.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.05E-010 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):  48.95
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  651.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9401
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0167  (months      )
   Biowin4 (Primary Survey Model) :   3.4876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0777
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2405
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0726 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.83
      Log Koc:  1.791 

 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 = 1.332 (BCF = 21.46)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+011  hours   (1.316E+010 days)
    Half-Life from Model Lake : 3.446E+012  hours   (1.436E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3.74e-005       1.32         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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