ChemSpider 2D Image | (5R)-3-Methyl-N,5-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide | C17H17N3S

(5R)-3-Methyl-N,5-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID618511

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-3-Methyl-N,5-diphenyl-4,5-dihydro-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
(5R)-3-Methyl-N,5-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
(5R)-3-Méthyl-N,5-diphényl-4,5-dihydro-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
1H-Pyrazole-1-carbothioamide, 4,5-dihydro-3-methyl-N,5-diphenyl-, (5R)- [ACD/Index Name]

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

ZINC00098722 [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: 435.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±29.6 °C
Index of Refraction: 1.647
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.52
ACD/KOC (pH 5.5): 1650.57
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.50
ACD/KOC (pH 7.4): 1650.43
Polar Surface Area: 60 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 248.8±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.115
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -5.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0732
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4162
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5582 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+004
      Log Koc:  4.065 

 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 = 3.858 (BCF = 7209)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+004  hours   (1306 days)
    Half-Life from Model Lake : 3.421E+005  hours   (1.426E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0535          4.1          1000       
   Water     4.18            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  54.8            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

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