ChemSpider 2D Image | 1-(3-aminophenyl)-1-ethanone N-(3-methylphenyl)thiosemicarbazone | C16H18N4S

1-(3-aminophenyl)-1-ethanone N-(3-methylphenyl)thiosemicarbazone

  • Molecular FormulaC16H18N4S
  • Average mass298.406 Da
  • Monoisotopic mass298.125214 Da
  • ChemSpider ID4536140

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(3-Aminophenyl)ethyliden]-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[1-(3-Aminophenyl)ethylidene]-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[1-(3-Aminophényl)éthylidène]-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-(3-aminophenyl)-1-ethanone N-(3-methylphenyl)thiosemicarbazone
Hydrazinecarbothioamide, 2-[1-(3-aminophenyl)ethylidene]-N-(3-methylphenyl)-, (2E)- [ACD/Index Name]
(1E)-1-(3-aminophenyl)ethan-1-one N-(3-methylphenyl)thiosemicarbazone
1-(1-(3-aminophenyl)ethylidene)-4-m-tolylthiosemicarbazide
1-(3-aminophenyl)ethanone N-(3-methylphenyl)thiosemicarbazone
1-[(E)-[1-(3-AMINOPHENYL)ETHYLIDENE]AMINO]-3-(3-METHYLPHENYL)THIOUREA
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40239038 [DBID]
ZINC00027902 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 472.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.82
    ACD/KOC (pH 5.5): 1684.81
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.71
    ACD/KOC (pH 7.4): 1698.83
    Polar Surface Area: 95 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 251.0±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.631
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6366
   Biowin2 (Non-Linear Model)     :   0.5331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0991
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2244
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.3033 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.248 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (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 = 3.176 (BCF = 1498)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+008  hours   (4.327E+006 days)
    Half-Life from Model Lake : 1.133E+009  hours   (4.72E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.000243        0.975        1000       
   Water     8.02            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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