ChemSpider 2D Image | (2E)-2-(1H-Indol-3-ylmethylene)-N-(3-methylphenyl)hydrazinecarbothioamide | C17H16N4S

(2E)-2-(1H-Indol-3-ylmethylene)-N-(3-methylphenyl)hydrazinecarbothioamide

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID12548596
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-(1H-Indol-3-ylmethylen)-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(1H-Indol-3-ylmethylene)-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(1H-Indol-3-ylméthylène)-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(1H-indol-3-ylmethylene)-N-(3-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-2-(1H-indol-3-ylmethylidene)-N-(3-methylphenyl)hydrazinecarbothioamide
(E)-2-((1H-indol-3-yl)methylene)-N-(m-tolyl)hydrazinecarbothioamide
[((1E)-2-indol-3-yl-1-azavinyl)amino][(3-methylphenyl)amino]methane-1-thione
1H-indole-3-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
2-[(E)-1H-indol-3-ylmethylidene]-N-(3-methylphenyl)-1-hydrazinecarbothioamide
3-[(E)-(1H-INDOL-3-YLMETHYLIDENE)AMINO]-1-(3-METHYLPHENYL)THIOUREA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±30.7 °C
Index of Refraction: 1.672
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1413.02
ACD/KOC (pH 5.5): 6258.47
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.22
ACD/KOC (pH 7.4): 6241.66
Polar Surface Area: 84 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 247.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-010  (Modified Grain method)
    Subcooled liquid VP: 5.61E-008 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):  0.7849
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8655
   Biowin2 (Non-Linear Model)     :   0.8696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9293
 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):  7.48E-006 Pa (5.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.4388 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.458 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.795E+004
      Log Koc:  4.446 

 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 = 3.037 (BCF = 1090)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+008  hours   (1.256E+007 days)
    Half-Life from Model Lake : 3.289E+009  hours   (1.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00048         0.682        1000       
   Water     8.9             900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 2.12e+003 hr




                    

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