ChemSpider 2D Image | Methyl 2-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C15H16N4O5S

Methyl 2-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID4097834

More details:

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

2-{[2-(4-Nitro-1H-pyrazol-1-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[2-(4-nitro-1H-pyrazol-1-yl)-1-oxopropyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[2-(4-Nitro-pyrazol-1-yl)-propionylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
methyl 2-[2-(4-nitropyrazolyl)propanoylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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

A3442/0146126 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.76
ACD/KOC (pH 5.5): 1114.12
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.73
ACD/KOC (pH 7.4): 1113.81
Polar Surface Area: 147 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 227.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-009 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):  7.497
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.953E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1607  (months      )
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2142
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6534
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  5.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1017 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.8
      Log Koc:  2.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.500 (BCF = 31.62)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+013  hours   (5.396E+011 days)
    Half-Life from Model Lake : 1.413E+014  hours   (5.887E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.6e-007        3.77         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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