ChemSpider 2D Image | 5-Amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl 2-thiophenecarboxylate | C14H11N3O4S2

5-Amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl 2-thiophenecarboxylate

  • Molecular FormulaC14H11N3O4S2
  • Average mass349.385 Da
  • Monoisotopic mass349.019104 Da
  • ChemSpider ID2493977

More details:

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

2-Thiophènecarboxylate de 5-amino-1-(phénylsulfonyl)-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 5-amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl ester [ACD/Index Name]
5-Amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
5-Amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
5-AMINO-1-(BENZENESULFONYL)-1H-PYRAZOL-3-YL THIOPHENE-2-CARBOXYLATE
5-AMINO-1-(BENZENESULFONYL)PYRAZOL-3-YL THIOPHENE-2-CARBOXYLATE
5-amino-1-(phenylsulfonyl)-1H-pyrazol-3-yl thiophene-2-carboxylate
cid_3243128
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389130/
PCMD-CC-MCM-1

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

EU-0020340 [DBID]
MLS000044152 [DBID]
PC-0051661 [DBID]
SMR000021562 [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: 619.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.6±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.45
ACD/KOC (pH 5.5): 199.29
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 199.29
Polar Surface Area: 141 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 223.3±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  459.1
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1543.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.069E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6497
   Biowin2 (Non-Linear Model)     :   0.8828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0673
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.6
      Log Koc:  2.511 

 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 = 0.322 (BCF = 2.101)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.28E+012  hours   (9.5E+010 days)
    Half-Life from Model Lake : 2.487E+013  hours   (1.036E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.44e-007       1.28         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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