ChemSpider 2D Image | Thiosemicarbazone H | C14H20N4S

Thiosemicarbazone H

  • Molecular FormulaC14H20N4S
  • Average mass276.400 Da
  • Monoisotopic mass276.140869 Da
  • ChemSpider ID4591805

  • Double-bond stereo - Double-bond stereo

More details:

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

172615-53-1 [RN]
1H-azepine-1-carbohydrazonothioic acid, hexahydro-N-[(1E)-1-(2-pyridinyl)ethylidene]-
1H-Azepine-1-carbothioic acid, hexahydro-, [1-(2-pyridinyl)ethylidene]hydrazide, (E)-
1H-Azepine-1-carbothioic acid, hexahydro-, 2-[(1E)-1-(2-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
71555-41-4 [RN]
N'-[(1E)-1-(2-Pyridinyl)ethyliden]-1-azepancarbothiohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Pyridinyl)ethylidene]-1-azepanecarbothiohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Pyridinyl)éthylidène]-1-azépanecarbothiohydrazide [French] [ACD/IUPAC Name]
N-[(1E)-1-(pyridin-2-yl)ethylidene]azepane-1-carbohydrazonothioic acid
Thiosemicarbazone H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1478118 [DBID]
NSC 318807 [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: 412.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.1±26.5 °C
Index of Refraction: 1.621
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.97
ACD/KOC (pH 5.5): 628.38
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.99
ACD/KOC (pH 7.4): 628.66
Polar Surface Area: 73 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 233.7±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-005 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):  2.5
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -7.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.5342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1346
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2721
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 12.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0027 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+004
      Log Koc:  4.204 

 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 = 2.751 (BCF = 563.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+006  hours   (1.037E+005 days)
    Half-Life from Model Lake : 2.716E+007  hours   (1.132E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00279         1.64         1000       
   Water     10.3            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.37            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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