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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | MFCD00445063 | C12H16N2O2S

MFCD00445063

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID244625

More details:

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

17529-98-5 [RN]
Benzenesulfonic acid, 4-methyl-, 2-cyclopentylidenehydrazide [ACD/Index Name]
benzenesulfonic acid, 4-methyl-, cyclopentylidenehydrazide
MFCD00445063
N'-Cyclopentyliden-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-Cyclopentylidene-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-Cyclopentylidène-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
[17529-98-5] [RN]
2-CYCLOPENTYLIDENE-1-TOSYLHYDRAZINE
95%
More...

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

NSC126954 [DBID]
ZINC00444130 [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: 401.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±26.8 °C
Index of Refraction: 1.609
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.01
ACD/KOC (pH 5.5): 397.18
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.98
ACD/KOC (pH 7.4): 396.88
Polar Surface Area: 67 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 197.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  13.8
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.5007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  0.00299 Pa (2.24E-005 mm Hg)
  Log Koa (Koawin est  ): 7.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.035 
       Mackay model           :  0.0744 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8417 E-12 cm3/molecule-sec
      Half-Life =     2.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+004
      Log Koc:  4.018 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      545.5  hours   (22.73 days)
    Half-Life from Model Lake :       6084  hours   (253.5 days)

 Removal In Wastewater Treatment:
    Total removal:              20.83  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.51  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             53           1000       
   Water     16.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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