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Search term: MF = 'C_{17}H_{19}N_{3}S'
ChemSpider 2D Image | (2Z)-N-(3-Methylphenyl)-2-[1-(4-methylphenyl)ethylidene]hydrazinecarbothioamide | C17H19N3S

(2Z)-N-(3-Methylphenyl)-2-[1-(4-methylphenyl)ethylidene]hydrazinecarbothioamide

  • Molecular FormulaC17H19N3S
  • Average mass297.418 Da
  • Monoisotopic mass297.129974 Da
  • ChemSpider ID4536138

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-(3-Methylphenyl)-2-[1-(4-methylphenyl)ethyliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-N-(3-Methylphenyl)-2-[1-(4-methylphenyl)ethylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-N-(3-Méthylphényl)-2-[1-(4-méthylphényl)éthylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, N-(3-methylphenyl)-2-[1-(4-methylphenyl)ethylidene]-, (2Z)- [ACD/Index Name]
{[(1Z)-2-(4-methylphenyl)-1-azaprop-1-enyl]amino}[(3-methylphenyl)amino]methan e-1-thione
{[(1Z)-2-(4-methylphenyl)-1-azaprop-1-enyl]amino}[(3-methylphenyl)amino]methane-1-thione
1-(3-METHYLPHENYL)-3-[(Z)-[1-(4-METHYLPHENYL)ETHYLIDENE]AMINO]THIOUREA
1-(3-methylphenyl)-3-[(Z)-1-(4-methylphenyl)ethylideneamino]thiourea
1-(4-methylphenyl)-1-ethanone N-(3-methylphenyl)thiosemicarbazone
1-(4-methylphenyl)ethanone N-(3-methylphenyl)thiosemicarbazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00027895 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 422.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.1±29.6 °C
    Index of Refraction: 1.596
    Molar Refractivity: 91.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1252.06
    ACD/KOC (pH 5.5): 5739.50
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1248.63
    ACD/KOC (pH 7.4): 5723.78
    Polar Surface Area: 69 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 269.5±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.03592
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9254
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1030
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3183
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9086 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+004
      Log Koc:  4.086 

 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 = 4.303 (BCF = 2.009e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+004  hours   (1384 days)
    Half-Life from Model Lake : 3.625E+005  hours   (1.51E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0201          1.42         1000       
   Water     2.6             900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  64.9            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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