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ChemSpider 2D Image | N'',N'''-Bis[(1Z)-1-phenylethylidene]thiocarbonohydrazide | C17H18N4S

N'',N'''-Bis[(1Z)-1-phenylethylidene]thiocarbonohydrazide

  • Molecular FormulaC17H18N4S
  • Average mass310.417 Da
  • Monoisotopic mass310.125214 Da
  • ChemSpider ID4905367

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonothioic dihydrazide, N'',N'''-bis[(1Z)-1-phenylethylidene]- [ACD/Index Name]
N'',N'''-Bis[(1Z)-1-phenylethyliden]thiocarbonohydrazid [German] [ACD/IUPAC Name]
N'',N'''-Bis[(1Z)-1-phenylethylidene]thiocarbonohydrazide [ACD/IUPAC Name]
N'',N'''-Bis[(1Z)-1-phényléthylidène]thiocarbonohydrazide [French] [ACD/IUPAC Name]
1,3-bis[(Z)-1-phenylethylideneamino]thiourea
5326-14-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.4±24.0 °C
    Index of Refraction: 1.607
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.09
    ACD/KOC (pH 5.5): 3402.42
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 600.51
    ACD/KOC (pH 7.4): 3387.91
    Polar Surface Area: 81 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 40.5±7.0 dyne/cm
    Molar Volume: 275.0±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-008  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  0.0409
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8559
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1284
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  0.000126 Pa (9.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9261 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+005
      Log Koc:  5.194 

 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 = 4.184 (BCF = 1.526e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.935E+004  hours   (3306 days)
    Half-Life from Model Lake : 8.658E+005  hours   (3.608E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0235          1.9          1000       
   Water     2.84            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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