ChemSpider 2D Image | N-(4-Cyanophenyl)methanesulfonamide | C8H8N2O2S

N-(4-Cyanophenyl)methanesulfonamide

  • Molecular FormulaC8H8N2O2S
  • Average mass196.226 Da
  • Monoisotopic mass196.030655 Da
  • ChemSpider ID2015955

More details:

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

36268-67-4 [RN]
Methanesulfonamide, N-(4-cyanophenyl)- [ACD/Index Name]
MFCD00204724 [MDL number]
N-(4-Cyanophenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-Cyanophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-Cyanphenyl)methansulfonamid [German] [ACD/IUPAC Name]
[36268-67-4] [RN]
2-Cyclohexylpropan-1-ol
4-(Methanesulfonylamino)benzonitrile
4-(methylsulfonylamino)benzonitrile
More...

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

CCRIS 4693 [DBID]
ZINC00127144 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22 Alfa Aesar B20439
      6.1 Alfa Aesar B20439
      9-36/37 Alfa Aesar B20439
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B20439
      H302-H312-H332 Alfa Aesar B20439
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar B20439
      Warning Alfa Aesar B20439

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

Density: 1.4±0.1 g/cm3
Boiling Point: 365.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.8±28.4 °C
Index of Refraction: 1.587
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 65.48
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.05
Polar Surface Area: 78 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 144.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  1983
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6107.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9611
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5930 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.3
      Log Koc:  1.420 

 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 = 0.290 (BCF = 1.949)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.258E+004  hours   (3024 days)
    Half-Life from Model Lake : 7.919E+005  hours   (3.3E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.129           29.9         1000       
   Water     37.3            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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