ChemSpider 2D Image | MFCD00660337 | C11H12N2S

MFCD00660337

  • Molecular FormulaC11H12N2S
  • Average mass204.291 Da
  • Monoisotopic mass204.072113 Da
  • ChemSpider ID613202

More details:

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

127788-13-0 [RN]
1H-Pyrazole, 3,5-dimethyl-4-(phenylthio)- [ACD/Index Name]
3,5-Dimethyl-4-(phenylsulfanyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-4-(phenylsulfanyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-4-(phénylsulfanyl)-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-dimethyl-4-(phenylthio)-1H-pyrazole
3,5-Dimethyl-4-phenylsulfanyl-1H-pyrazole
MFCD00660337
3,5-dimethyl-4-phenylthiopyrazole
AC1LDYF5
More...

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

AF-399/36012058 [DBID]
BAS 00321405 [DBID]
IFLab1_000026 [DBID]
ZINC00086548 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 329.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 153.3±26.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 60.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.91
    ACD/KOC (pH 5.5): 1682.50
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.01
    ACD/KOC (pH 7.4): 1690.68
    Polar Surface Area: 54 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 169.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-006  (Modified Grain method)
    Subcooled liquid VP: 5.79E-005 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):  47
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2284
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.00772 Pa (5.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.000646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.0491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8427 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): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1814
      Log Koc:  3.259 

 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 = 1.957 (BCF = 90.58)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+004  hours   (1331 days)
    Half-Life from Model Lake : 3.486E+005  hours   (1.452E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.103           5.26         1000       
   Water     14.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.948           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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