ChemSpider 2D Image | 5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate | C20H21N3O8S

5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC20H21N3O8S
  • Average mass463.461 Da
  • Monoisotopic mass463.104950 Da
  • ChemSpider ID4226421

More details:

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

3,4,5-Triméthoxybenzoate de 5-amino-1-[(4-méthoxyphényl)sulfonyl]-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl ester [ACD/Index Name]
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3,4,5-trimethoxybenzoate
442679-46-1 [RN]
5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate
5-amino-1-(4-methoxybenzenesulfonyl)-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate

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

EU-0053908 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 656.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.7±34.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.26
    ACD/KOC (pH 5.5): 310.38
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.26
    ACD/KOC (pH 7.4): 310.38
    Polar Surface Area: 150 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 327.6±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.53E-011 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):  141
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.844E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9950
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9478  (months      )
   Biowin4 (Primary Survey Model) :   3.6081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3595
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4559
 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):  6.04E-009 Pa (4.53E-011 mm Hg)
  Log Koa (Koawin est  ): 19.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  497 
       Octanol/air (Koa) model:  7E+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 = 203.3184 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  3096
      Log Koc:  3.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.367E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.869  days   
  Kb Half-Life at pH 7:      58.692  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.147 (BCF = 1.401)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+017  hours   (4.863E+015 days)
    Half-Life from Model Lake : 1.273E+018  hours   (5.305E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.98e-009       1.26         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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