ChemSpider 2D Image | 4-Methyl-N-[(1E)-2,2,2-trichloroethylidene]benzenesulfonamide | C9H8Cl3NO2S

4-Methyl-N-[(1E)-2,2,2-trichloroethylidene]benzenesulfonamide

  • Molecular FormulaC9H8Cl3NO2S
  • Average mass300.589 Da
  • Monoisotopic mass298.934143 Da
  • ChemSpider ID9209107

  • Double-bond stereo - Double-bond stereo

More details:

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

[N(E)]-4-Methyl-N-(2,2,2-trichloroethylidene)benzenesulfonamide
4-Methyl-N-[(1E)-2,2,2-trichlorethyliden]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-[(1E)-2,2,2-trichloroethylidene]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[(1E)-2,2,2-trichloroéthylidène]benzènesulfonamide [French] [ACD/IUPAC Name]
51608-61-8 [RN]
Benzenesulfonamide, 4-methyl-N-[(1E)-2,2,2-trichloroethylidene]- [ACD/Index Name]
13707-44-3 [RN]
4-Methyl-N-(2,2,2-trichloroethylidene)benzenesulfonamide [ACD/IUPAC Name]
BENZENESULFONAMIDE, 4-METHYL-N-(2,2,2-TRICHLOROETHYLIDENE)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 355.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 168.9±30.7 °C
Index of Refraction: 1.577
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.43
ACD/KOC (pH 5.5): 1682.24
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.43
ACD/KOC (pH 7.4): 1682.24
Polar Surface Area: 55 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 206.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  1.449
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1410
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7284  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0876
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4615
 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):  0.00817 Pa (6.13E-005 mm Hg)
  Log Koa (Koawin est  ): 7.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000367 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3581 E-12 cm3/molecule-sec
      Half-Life =     7.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 2.839 (BCF = 689.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.44  hours   (2.519 days)
    Half-Life from Model Lake :      804.8  hours   (33.53 days)

 Removal In Wastewater Treatment:
    Total removal:              61.37  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.47  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           189          1000       
   Water     4.98            4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  9.63            3.89e+004    0          
     Persistence Time: 5.04e+003 hr

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