ChemSpider 2D Image | MFCD01033604 | C18H14N4O5S

MFCD01033604

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID1373832

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

(3,5-Dimethyl-4-phenylsulfanyl-pyrazol-1-yl)-(3,5-dinitro-phenyl)-methanone
[3,5-Dimethyl-4-(phenylsulfanyl)-1H-pyrazol-1-yl](3,5-dinitrophenyl)methanon [German] [ACD/IUPAC Name]
[3,5-Dimethyl-4-(phenylsulfanyl)-1H-pyrazol-1-yl](3,5-dinitrophenyl)methanone [ACD/IUPAC Name]
[3,5-Diméthyl-4-(phénylsulfanyl)-1H-pyrazol-1-yl](3,5-dinitrophényl)méthanone [French] [ACD/IUPAC Name]
1-(3,5-dinitrobenzoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
Methanone, [3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl](3,5-dinitrophenyl)- [ACD/Index Name]
MFCD01033604
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone
1-[(3,5-dinitrophenyl)carbonyl]-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
1-{3,5-bisnitrobenzoyl}-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36956055 [DBID]
BAS 00502434 [DBID]
ZINC02070513 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 562.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 1.691
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1583.38
    ACD/KOC (pH 5.5): 6789.85
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1583.38
    ACD/KOC (pH 7.4): 6789.85
    Polar Surface Area: 152 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 273.0±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) =  5.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.21E-012  (Modified Grain method)
        Subcooled liquid VP: 1.22E-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):  0.04625
           log Kow used: 5.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.13342 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Dinitrobenzenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.63E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.039E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.20  (KowWin est)
      Log Kaw used:  -11.829  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.029
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1852
       Biowin2 (Non-Linear Model)     :   0.0089
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8519  (months      )
       Biowin4 (Primary Survey Model) :   2.9240  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6996
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8808
     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):  1.63E-007 Pa (1.22E-009 mm Hg)
      Log Koa (Koawin est  ): 17.029
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.4 
           Octanol/air (Koa) model:  2.62E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.8490 E-12 cm3/molecule-sec
          Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.628 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.79E+004
          Log Koc:  4.253 
    
     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 = 3.304 (BCF = 2014)
           log Kow used: 5.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.219E+010  hours   (1.341E+009 days)
        Half-Life from Model Lake : 3.512E+011  hours   (1.463E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.11  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.40  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       0.000151        5.26         1000       
       Water     5.34            1.44e+003    1000       
       Soil      69.7            2.88e+003    1000       
       Sediment  25              1.3e+004     0          
         Persistence Time: 3.77e+003 hr
    
    
    
    
                        

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