ChemSpider 2D Image | (2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propanediylidene]bis(N-phenylhydrazinecarbothioamide) | C17H18N6S2

(2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propanediylidene]bis(N-phenylhydrazinecarbothioamide)

  • Molecular FormulaC17H18N6S2
  • Average mass370.495 Da
  • Monoisotopic mass370.103424 Da
  • ChemSpider ID7851284
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propandiyliden]bis(N-phenylhydrazincarbothioamid) [German] [ACD/IUPAC Name]
(2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propanediylidene]bis(N-phenylhydrazinecarbothioamide) [ACD/IUPAC Name]
(2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propanediylidène]bis(N-phénylhydrazinecarbothioamide) [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2,2'-[(1Z,2Z)-1-methyl-1,2-ethanediylidene]bis[N-phenyl-, (2Z,2'Z)- [ACD/Index Name]
64849-53-2 [RN]
Methylglyoxal bis(4-phenyl-3-thiosemicarbazone)
MGBPT

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 509.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±25.4 °C
Index of Refraction: 1.660
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 530.53
ACD/KOC (pH 5.5): 3101.95
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 517.61
ACD/KOC (pH 7.4): 3026.39
Polar Surface Area: 137 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 294.0±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-011  (Modified Grain method)
    Subcooled liquid VP: 6.58E-009 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):  0.04335
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010629 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2476
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1049
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0630
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  3.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8694 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 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 = 3.836 (BCF = 6851)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.669E+008  hours   (3.612E+007 days)
    Half-Life from Model Lake : 9.457E+009  hours   (3.94E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00104         1.2          1000       
   Water     3.69            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  46.3            8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

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