ChemSpider 2D Image | N-(2-Ethylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide | C18H19N3S

N-(2-Ethylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

  • Molecular FormulaC18H19N3S
  • Average mass309.429 Da
  • Monoisotopic mass309.129974 Da
  • ChemSpider ID2222533

More details:

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

1H-Pyrazole-1-carbothioamide, N-(2-ethylphenyl)-4,5-dihydro-5-phenyl- [ACD/Index Name]
N-(2-Ethylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-5-phényl-4,5-dihydro-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
[(2-ethylphenyl)amino](5-phenyl(2-pyrazolinyl))methane-1-thione
5-Phenyl-4,5-dihydro-pyrazole-1-carbothioic acid (2-ethyl-phenyl)-amide
674353-26-5 [RN]
N-(2-ethylphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.09
    ACD/KOC (pH 5.5): 2648.91
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.04
    ACD/KOC (pH 7.4): 2648.62
    Polar Surface Area: 60 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 264.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.97E-007 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):  0.1205
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.589E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6213
 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):  0.00012 Pa (8.97E-007 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3323 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.293E+004
      Log Koc:  4.360 

 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 = 3.766 (BCF = 5829)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.91E+004  hours   (1212 days)
    Half-Life from Model Lake : 3.175E+005  hours   (1.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0536          3.45         1000       
   Water     4.86            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  52.9            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement