ChemSpider 2D Image | Sulfinpyrazone | C23H20N2O3S

Sulfinpyrazone

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID5149

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

1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-1H-pyrazol-3,5(2H,4H)-dion
1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione [ACD/IUPAC Name]
1,2-Diphényl-4-[2-(phénylsulfinyl)éthyl]-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione
1,2-diphényl-4-[2-(phénylsulfinyl)éthyl]pyrazolidine-3,5-dione [French]
200-357-4 [EINECS]
3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]- [ACD/Index Name]
57-96-5 [RN]
777
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS027755 [DBID]
AIDS-027755 [DBID]
BRN 0713597 [DBID]
C07317 [DBID]
CHEBI:9342 [DBID]
D00449 [DBID]
DivK1c_000090 [DBID]
G 28315 [DBID]
HSDB 3396 [DBID]
KBio1_000090 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 590.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±27.9 °C
Index of Refraction: 1.717
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 77 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 75.9±5.0 dyne/cm
Molar Volume: 290.1±5.0 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) =  2.14
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-013  (Modified Grain method)
    MP  (exp database):  136-137 deg C
    Subcooled liquid VP: 9.45E-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):  31.19
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -13.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.9348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2567
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1506
 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):  1.26E-009 Pa (9.45E-012 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  2.39E+003 
   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 =  99.5501 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 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    :  7.171E+004
      Log Koc:  4.856 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  5.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+012  hours   (9.793E+010 days)
    Half-Life from Model Lake : 2.564E+013  hours   (1.068E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.82e-005       2.58         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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