ChemSpider 2D Image | Nonyl 2-(2-pyridinylcarbonyl)hydrazinecarbodithioate | C16H25N3OS2

Nonyl 2-(2-pyridinylcarbonyl)hydrazinecarbodithioate

  • Molecular FormulaC16H25N3OS2
  • Average mass339.519 Da
  • Monoisotopic mass339.143890 Da
  • ChemSpider ID4956938

More details:






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

2-(2-Pyridinylcarbonyl)hydrazinecarbodithioate de nonyle [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 2-[(nonylthio)thioxomethyl]hydrazide [ACD/Index Name]
Nonyl 2-(2-pyridinylcarbonyl)hydrazinecarbodithioate [ACD/IUPAC Name]
Nonyl 2-(pyridin-2-ylcarbonyl)hydrazinecarbodithioate
nonyl hydrogen (pyridin-2-ylcarbonyl)carbonodithiohydrazonate
Nonyl-2-(2-pyridinylcarbonyl)hydrazincarbodithioat [German] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 2-((nonylthio)thioxomethyl)hydrazide
63504-39-2 [RN]
N'-(Pyridine-2-carbonyl)-hydrazinecarbodithioic acid nonyl ester
N'-[(NONYLSULFANYL)METHANETHIOYL]PYRIDINE-2-CARBOHYDRAZIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5449.40
ACD/KOC (pH 5.5): 16358.54
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2267.21
ACD/KOC (pH 7.4): 6805.92
Polar Surface Area: 111 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 299.3±3.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1.311
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.1670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2758
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9060
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2925 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.076E+004
      Log Koc:  4.032 

 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 = 1.670 (BCF = 46.77)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+009  hours   (5.482E+007 days)
    Half-Life from Model Lake : 1.435E+010  hours   (5.98E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000478        2.88         1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.88            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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