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ChemSpider 2D Image | 2-Hydrazino-4,6-dimethyl-3-(methylsulfonyl)pyridine | C8H13N3O2S

2-Hydrazino-4,6-dimethyl-3-(methylsulfonyl)pyridine

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID1217461

More details:

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

2-Hydrazino-4,6-dimethyl-3-(methylsulfonyl)pyridin [German] [ACD/IUPAC Name]
2-Hydrazino-4,6-dimethyl-3-(methylsulfonyl)pyridine [ACD/IUPAC Name]
2-Hydrazino-4,6-diméthyl-3-(méthylsulfonyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-hydrazinyl-4,6-dimethyl-3-(methylsulfonyl)- [ACD/Index Name]
2-hydrazino-4,6-dimethyl-3-pyridinyl methyl sulfone
2-hydrazinyl-3-methanesulfonyl-4,6-dimethylpyridine
2-hydrazinyl-4,6-dimethyl-3-(methylsulfonyl)Pyridine
341967-35-9 [RN]
MFCD01315679 [MDL number]

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

ZINC01387820 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 416.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 54.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.07
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 50.04
    Polar Surface Area: 93 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 163.6±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  1.094e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.3700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2432
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  0.00943 Pa (7.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  8.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1273 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.9
      Log Koc:  2.233 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+011  hours   (1.217E+010 days)
    Half-Life from Model Lake : 3.187E+012  hours   (1.328E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.03e-008       19.6         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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