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ChemSpider 2D Image | (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-phenyl-1-piperazinyl)methanethione | C26H26N4S

(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-phenyl-1-piperazinyl)methanethione

  • Molecular FormulaC26H26N4S
  • Average mass426.576 Da
  • Monoisotopic mass426.187805 Da
  • ChemSpider ID17588675

More details:

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

(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-phenyl-1-piperazinyl)methanethione [ACD/IUPAC Name]
(3,5-Diphényl-4,5-dihydro-1H-pyrazol-1-yl)(4-phényl-1-pipérazinyl)méthanethione [French] [ACD/IUPAC Name]
(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-phenyl-1-piperazinyl)methanthion [German] [ACD/IUPAC Name]
(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-phenylpiperazin-1-yl)methanethione
Methanethione, (4,5-dihydro-3,5-diphenyl-1H-pyrazol-1-yl)(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(3,5-diphenyl-4,5-dihydropyrazol-1-yl)(4-phenylpiperazin-1-yl)methanethione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.8±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 572.79
ACD/KOC (pH 5.5): 3225.91
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 606.35
ACD/KOC (pH 7.4): 3414.96
Polar Surface Area: 54 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 354.0±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-012  (Modified Grain method)
    Subcooled liquid VP: 8.15E-010 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):  0.001299
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00089572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3030
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1505
 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):  1.09E-007 Pa (8.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.6 
       Octanol/air (Koa) model:  9.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.3196 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.571 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.805E+006
      Log Koc:  6.257 

 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 = 4.443 (BCF = 2.771e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+008  hours   (4.344E+006 days)
    Half-Life from Model Lake : 1.137E+009  hours   (4.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0075          0.919        1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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