ChemSpider 2D Image | Methyl 2-{[(1-methyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C14H14N4O5S

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

  • Molecular FormulaC14H14N4O5S
  • Average mass350.350 Da
  • Monoisotopic mass350.068481 Da
  • ChemSpider ID4464864

More details:

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

2-{[(1-Méthyl-3-nitro-1H-pyrazol-5-yl)carbonyl]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-[[(1-methyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(1-methyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(1-methyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[(2-Methyl-5-nitro-2H-pyrazole-3-carbonyl)-amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
methyl 2-[(1-methyl-3-nitropyrazol-5-yl)carbonylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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

A4046/0172578 [DBID]
ZINC04776214 [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: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±28.7 °C
Index of Refraction: 1.743
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.01
ACD/KOC (pH 5.5): 547.71
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.00
ACD/KOC (pH 7.4): 547.63
Polar Surface Area: 147 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 211.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  8.351
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7694
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1917  (months      )
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3922
 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):  4.15E-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 17.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  2.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0789 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.85
      Log Koc:  1.812 

 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 = 1.534 (BCF = 34.23)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.227E+012  hours   (2.594E+011 days)
    Half-Life from Model Lake : 6.793E+013  hours   (2.83E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       3.96e-007       4.07         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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