ChemSpider 2D Image | 5-Amino-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-1H-pyrazol-3-yl 2-thiophenecarboxylate | C21H17N3O5S2

5-Amino-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-1H-pyrazol-3-yl 2-thiophenecarboxylate

  • Molecular FormulaC21H17N3O5S2
  • Average mass455.507 Da
  • Monoisotopic mass455.060974 Da
  • ChemSpider ID10009031

More details:

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

2-Thiophènecarboxylate de 5-amino-1-[(4'-méthoxy-4-biphénylyl)sulfonyl]-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 5-amino-1-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]-1H-pyrazol-3-yl ester [ACD/Index Name]
5-Amino-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-1H-pyrazol-3-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
5-Amino-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-1H-pyrazol-3-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
cid_11834385
PCMD-CC-MCM-17
thiophene-2-carboxylic acid [5-amino-1-[4-(4-methoxyphenyl)phenyl]sulfonyl-pyrazol-3-yl] ester

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

PC-0094934 [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: 709.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.8±35.7 °C
Index of Refraction: 1.686
Molar Refractivity: 119.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.03
ACD/KOC (pH 5.5): 1058.61
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.03
ACD/KOC (pH 7.4): 1058.61
Polar Surface Area: 150 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 312.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-015  (Modified Grain method)
    Subcooled liquid VP: 6.15E-012 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):  2.685
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5717 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 :   2.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -16.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.7234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1397  (months      )
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1627
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3166
 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):  8.2E-010 Pa (6.15E-012 mm Hg)
  Log Koa (Koawin est  ): 19.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+003 
       Octanol/air (Koa) model:  4.07E+006 
   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    :  8729
      Log Koc:  3.941 

 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 = 1.743 (BCF = 55.32)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.732E+014  hours   (2.388E+013 days)
    Half-Life from Model Lake : 6.253E+015  hours   (2.605E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.1e-006        1.28         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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