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Search term: MF = 'C_{12}H_{10}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | N-(2-Cyano-3-thienyl)-4-methylbenzenesulfonamide | C12H10N2O2S2

N-(2-Cyano-3-thienyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC12H10N2O2S2
  • Average mass278.350 Da
  • Monoisotopic mass278.018372 Da
  • ChemSpider ID2591781

More details:

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

Benzenesulfonamide, N-(2-cyano-3-thienyl)-4-methyl- [ACD/Index Name]
N-(2-Cyan-3-thienyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Cyano-3-thienyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Cyano-3-thiényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
866009-12-3 [RN]
MFCD00208909 [MDL number]
MS-2830
N-(2-cyanothiophen-3-yl)-4-methylbenzene-1-sulfonamide
N-(2-cyanothiophen-3-yl)-4-methylbenzenesulfonamide

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

ZINC03127507 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.5±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.27
ACD/KOC (pH 5.5): 547.88
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 23.56
ACD/KOC (pH 7.4): 273.07
Polar Surface Area: 107 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 193.6±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.39E-007 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):  20.16
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.742E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0465
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.000125 Pa (9.39E-007 mm Hg)
  Log Koa (Koawin est  ): 10.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.0056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0383 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.2
      Log Koc:  2.758 

 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 = 1.685 (BCF = 48.38)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.236E+005  hours   (3.015E+004 days)
    Half-Life from Model Lake : 7.894E+006  hours   (3.289E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0203          6.75         1000       
   Water     13              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.37            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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