ChemSpider 2D Image | 4-Isothiocyanato-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole | C14H15N3S

4-Isothiocyanato-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole

  • Molecular FormulaC14H15N3S
  • Average mass257.354 Da
  • Monoisotopic mass257.098663 Da
  • ChemSpider ID5380384

More details:

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

1004193-56-9 [RN]
1H-Pyrazole, 4-isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]- [ACD/Index Name]
4-Isothiocyanato-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol [German] [ACD/IUPAC Name]
4-Isothiocyanato-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole [ACD/IUPAC Name]
4-Isothiocyanato-3,5-diméthyl-1-(4-méthylbenzyl)-1H-pyrazole [French] [ACD/IUPAC Name]
4-isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole
4-isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-isothiocyanate
4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-
4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02536596 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 427.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 212.4±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2104.94
    ACD/KOC (pH 5.5): 8324.71
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2104.98
    ACD/KOC (pH 7.4): 8324.87
    Polar Surface Area: 62 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 227.3±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.6504
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.7475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5435 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1374
      Log Koc:  3.138 

 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 = 3.375 (BCF = 2373)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      759.1  hours   (31.63 days)
    Half-Life from Model Lake :       8416  hours   (350.7 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           5.89         1000       
   Water     9.01            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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