ChemSpider 2D Image | 3-{[(4-Chlorophenyl)sulfonyl]methyl}-N'-hydroxybenzenecarboximidamide | C14H13ClN2O3S

3-{[(4-Chlorophenyl)sulfonyl]methyl}-N'-hydroxybenzenecarboximidamide

  • Molecular FormulaC14H13ClN2O3S
  • Average mass324.783 Da
  • Monoisotopic mass324.033539 Da
  • ChemSpider ID2097240

More details:






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

3-{[(4-Chlorophenyl)sulfonyl]methyl}-N'-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
3-{[(4-Chlorophényl)sulfonyl]méthyl}-N'-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
3-{[(4-Chlorphenyl)sulfonyl]methyl}-N'-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 3-[[(4-chlorophenyl)sulfonyl]methyl]-N'-hydroxy- [ACD/Index Name]
(Z)-3-[(4-CHLOROBENZENESULFONYL)METHYL]-N`-HYDROXYBENZENE-1-CARBOXIMIDAMIDE
(Z)-3-[(4-CHLOROBENZENESULFONYL)METHYL]-N`-HYDROXYBENZENECARBOXIMIDAMIDE
3-(((4-Chlorophenyl)sulfonyl)methyl)-N-hydroxybenzimidamide
3-([(4-Chlorophenyl)sulfonyl]methyl)-N-hydroxy- benzenecarboximidamide
3-([(4-Chlorophenyl)sulfonyl]methyl)-N-hydroxybenzenecarboximidamide
3-([(4-Chlorophenyl)Sulfonyl]Methyl)-N'-Hydroxybenzenecarboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_003373 [DBID]
MFCD00663494 [DBID]
ZINC04344636 [DBID]
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H50633
      36/37/38 Alfa Aesar H50633
      H315-H319-H335 Alfa Aesar H50633
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50633
      Warning Alfa Aesar H50633
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50633

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 604.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.5±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 17.65
ACD/KOC (pH 5.5): 264.51
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.37
ACD/KOC (pH 7.4): 290.28
Polar Surface Area: 101 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 229.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 3.48E-010 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):  582.9
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  4.64E-008 Pa (3.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.7 
       Octanol/air (Koa) model:  283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2528 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.016E+004
      Log Koc:  4.779 

 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 = 0.362 (BCF = 2.3)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.073E+012  hours   (8.637E+010 days)
    Half-Life from Model Lake : 2.261E+013  hours   (9.423E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.12e-005       6.54         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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