ChemSpider 2D Image | salicylaldehyde 4-phenylthiosemicarbazone | C14H13N3OS

salicylaldehyde 4-phenylthiosemicarbazone

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID12925813

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Hydroxybenzyliden)-N-phenylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(2-Hydroxybenzylidene)-N-phenylhydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(2-Hydroxybenzylidène)-N-phénylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
(E)-2-(2-hydroxybenzylidene)-N-phenylhydrazine-1-carbothioamide
Hydrazinecarbothioamide, 2-[(2-hydroxyphenyl)methylene]-N-phenyl-, (2E)- [ACD/Index Name]
salicylaldehyde 4-phenylthiosemicarbazone
(E)-2-(2-hydroxybenzylidene)-N-phenylhydrazinecarbothioamide
1-(2-hydroxybenzylidene)-4-phenylthiosemicarbazide
1-[(E)-(2-hydroxyphenyl)methyleneamino]-3-phenyl-thiourea
1185908-30-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 213.6±29.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 79.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 404.59
    ACD/KOC (pH 5.5): 2555.08
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 339.61
    ACD/KOC (pH 7.4): 2144.70
    Polar Surface Area: 89 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 221.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  5.825
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.627E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0724
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2587
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8431 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4643
      Log Koc:  3.667 

 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 = 2.969 (BCF = 930.4)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.921E+008  hours   (2.05E+007 days)
    Half-Life from Model Lake : 5.368E+009  hours   (2.237E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       5.56e-005       1.74         1000       
   Water     9.18            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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