ChemSpider 2D Image | N'',N'''-Bis(di-2-pyridinylmethylene)thiocarbonohydrazide | C23H18N8S

N'',N'''-Bis(di-2-pyridinylmethylene)thiocarbonohydrazide

  • Molecular FormulaC23H18N8S
  • Average mass438.508 Da
  • Monoisotopic mass438.137512 Da
  • ChemSpider ID2300318

More details:

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

Carbonothioic dihydrazide, N'',N'''-bis(di-2-pyridinylmethylene)- [ACD/Index Name]
N'',N'''-Bis(di-2-pyridinylmethylen)thiocarbonohydrazid [German] [ACD/IUPAC Name]
N'',N'''-Bis(di-2-pyridinylmethylene)thiocarbonohydrazide [ACD/IUPAC Name]
N'',N'''-Bis(di-2-pyridinylméthylène)thiocarbonohydrazide [French] [ACD/IUPAC Name]
1,5-bis(di-2-pyridyl)methylene thiocarbohydrazide
1,5-bis-(di-2-pyridyl)methylene thiocarbohydrazide
1,5-bis(di-2-pyridyl)methylene thiocarbonohydrazide
1,5-Bis(di-2-pyridylmethylene)thiocarbonohydrazide
1,5-BIS(DI-PYRIDIN-2-YLMETHYLENE)THIOCARBONOHYDRAZIDE
85191-43-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 656.6±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.9±33.7 °C
Index of Refraction: 1.705
Molar Refractivity: 130.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.72
ACD/KOC (pH 5.5): 585.88
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 47.46
ACD/KOC (pH 7.4): 537.65
Polar Surface Area: 132 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 334.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.32E-011 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):  0.6473
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -20.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0795
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8735
 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):  7.09E-009 Pa (5.32E-011 mm Hg)
  Log Koa (Koawin est  ): 24.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  423 
       Octanol/air (Koa) model:  4.46E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2606 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.5E+007
      Log Koc:  7.929 

 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 = 2.397 (BCF = 249.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.695E+018  hours   (3.623E+017 days)
    Half-Life from Model Lake : 9.486E+019  hours   (3.952E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       7.12e-012       1.99         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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