ChemSpider 2D Image | MFCD00044062 | C10H11N3O3S

MFCD00044062

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID75146

More details:

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

13269-73-3 [RN]
236-265-6 [EINECS]
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
4-(3-Méthyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- [ACD/Index Name]
MFCD00044062
[13269-73-3] [RN]
1335-63-3 [RN]
236-265-6MFCD00044062
More...

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

562963_ALDRICH [DBID]
AIDS020271 [DBID]
AIDS-020271 [DBID]
BAS 03441265 [DBID]
ZINC00092096 [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: 527.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±30.7 °C
Index of Refraction: 1.684
Molar Refractivity: 62.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.09
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.07
Polar Surface Area: 101 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 165.6±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.75E-007 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):  2414
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -9.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6270
   Biowin2 (Non-Linear Model)     :   0.3571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2548
 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):  9E-005 Pa (6.75E-007 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3733 E-12 cm3/molecule-sec
      Half-Life =     3.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.4
      Log Koc:  2.323 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.177 (BCF = 1.504)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+008  hours   (5.491E+006 days)
    Half-Life from Model Lake : 1.438E+009  hours   (5.991E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000235        76.1         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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