ChemSpider 2D Image | 1-[(4-Methoxyphenyl)sulfonyl]-5-[(2-thienylcarbonyl)amino]-1H-pyrazol-3-yl 2-thiophenecarboxylate | C20H15N3O6S3

1-[(4-Methoxyphenyl)sulfonyl]-5-[(2-thienylcarbonyl)amino]-1H-pyrazol-3-yl 2-thiophenecarboxylate

  • Molecular FormulaC20H15N3O6S3
  • Average mass489.545 Da
  • Monoisotopic mass489.012299 Da
  • ChemSpider ID10009038

More details:






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

1-[(4-Methoxyphenyl)sulfonyl]-5-[(2-thienylcarbonyl)amino]-1H-pyrazol-3-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
1-[(4-Methoxyphenyl)sulfonyl]-5-[(2-thienylcarbonyl)amino]-1H-pyrazol-3-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 1-[(4-méthoxyphényl)sulfonyl]-5-[(2-thiénylcarbonyl)amino]-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 1-[(4-methoxyphenyl)sulfonyl]-5-[(2-thienylcarbonyl)amino]-1H-pyrazol-3-yl ester [ACD/Index Name]
cid_11834392
PCMD-CC-MCM-27
thiophene-2-carboxylic acid [1-(4-methoxyphenyl)sulfonyl-5-(2-thenoylamino)pyrazol-3-yl] ester

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

PC-0095741 [DBID]

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: 1.715
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.25
ACD/KOC (pH 5.5): 1008.23
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.22
ACD/KOC (pH 7.4): 1007.95
Polar Surface Area: 181 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 316.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-016  (Modified Grain method)
    Subcooled liquid VP: 1.89E-013 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):  3.06
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -18.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0307
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0122
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5112
 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):  2.52E-011 Pa (1.89E-013 mm Hg)
  Log Koa (Koawin est  ): 21.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  4.29E+008 
   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 = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   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    :  1016
      Log Koc:  3.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.497 (BCF = 31.37)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+017  hours   (5.447E+015 days)
    Half-Life from Model Lake : 1.426E+018  hours   (5.942E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       5.7e-007        1.28         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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