ChemSpider 2D Image | MFCD01470728 | C11H11N3O2S

MFCD01470728

  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID757761

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

1H-Pyrazole, 3,5-dimethyl-4-[(2-nitrophenyl)thio]- [ACD/Index Name]
3,5-dimethyl-4-((2-nitrophenyl)thio)-1h-pyrazole
3,5-Dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-4-[(2-nitrophényl)sulfanyl]-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
92289-98-0 [RN]
MFCD01470728
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1H-pyrazole
AC1LHQZY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00432472 [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: 374.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 180.5±27.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 66.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.96
    ACD/KOC (pH 5.5): 1504.45
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.21
    ACD/KOC (pH 7.4): 1506.39
    Polar Surface Area: 100 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 180.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.59E-006 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):  15.73
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4332
   Biowin2 (Non-Linear Model)     :   0.1317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5032
 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):  0.000345 Pa (2.59E-006 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00869 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.239 
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8431 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2136
      Log Koc:  3.330 

 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 = 1.817 (BCF = 65.56)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.975E+006  hours   (3.74E+005 days)
    Half-Life from Model Lake : 9.791E+007  hours   (4.08E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00109         6.78         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.509           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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