ChemSpider 2D Image | MFCD18430168 | C12H17NO2S2

MFCD18430168

  • Molecular FormulaC12H17NO2S2
  • Average mass271.399 Da
  • Monoisotopic mass271.070068 Da
  • ChemSpider ID219808

More details:

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

4-Methyl-N-(tetrahydro-1λ4-thiopyran-1(2H)-yliden)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-(tetrahydro-1λ4-thiopyran-1(2H)-ylidene)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(tétrahydro-1λ4-thiopyrane-1(2H)-ylidène)benzènesulfonamide [French] [ACD/IUPAC Name]
4-methyl-N-tetrahydro-1λ(4)-thiopyran-1(2H)-ylidenebenzenesulfonamide
Benzenesulfonamide, N-(1,1,3,4,5,6-hexahydro-2H-thiopyran-1-ylidene)-4-methyl- [ACD/Index Name]
MFCD18430168
13553-73-6 [RN]
20465-60-5 [RN]

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

NSC70974 [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: 452.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 227.3±26.8 °C
Index of Refraction: 1.635
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.71
ACD/KOC (pH 5.5): 293.98
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.71
ACD/KOC (pH 7.4): 293.98
Polar Surface Area: 74 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 204.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  1.462
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6730
   Biowin2 (Non-Linear Model)     :   0.4334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5175
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3850 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (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 = 2.987 (BCF = 970)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       4610  hours   (192.1 days)
    Half-Life from Model Lake : 5.042E+004  hours   (2101 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.268           11           1000       
   Water     12.4            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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