ChemSpider 2D Image | N,2-Diphenyl-1-pyrazolidinecarbothioamide | C16H17N3S

N,2-Diphenyl-1-pyrazolidinecarbothioamide

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID591182

More details:

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

1-Pyrazolidinecarbothioamide, N,2-diphenyl- [ACD/Index Name]
N,2-Diphenyl-1-pyrazolidincarbothioamid [German] [ACD/IUPAC Name]
N,2-Diphenyl-1-pyrazolidinecarbothioamide [ACD/IUPAC Name]
N,2-Diphényl-1-pyrazolidinecarbothioamide [French] [ACD/IUPAC Name]
(phenylamino)(2-phenylpyrazolidinyl)methane-1-thione
2-Phenyl-pyrazolidine-1-carbothioic acid phenylamide
74204-77-6 [RN]
AC1LE1FC
AGN-PC-0JUTTM
CHEMBL1492672
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_006407 [DBID]
ChemDiv3_000753 [DBID]
ZINC00042789 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 404.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.3±24.0 °C
    Index of Refraction: 1.709
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.85
    ACD/KOC (pH 5.5): 842.92
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.85
    ACD/KOC (pH 7.4): 842.89
    Polar Surface Area: 51 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 221.5±3.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  13.29
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0790
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6098
 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):  0.000545 Pa (4.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0055 
       Octanol/air (Koa) model:  0.00442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6544 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5391
      Log Koc:  3.732 

 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 = 2.061 (BCF = 115)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+005  hours   (7763 days)
    Half-Life from Model Lake : 2.033E+006  hours   (8.47E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0367          3.69         1000       
   Water     13              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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