ChemSpider 2D Image | N-Hydroxy-4-(methylsulfonyl)benzenecarboximidamide | C8H10N2O3S

N-Hydroxy-4-(methylsulfonyl)benzenecarboximidamide

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID11361802

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

benzenecarboximidamide, N'-hydroxy-4-(methylsulfonyl)-
Benzenecarboximidamide, N-hydroxy-4-(methylsulfonyl)- [ACD/Index Name]
N'-hydroxy-4-(methylsulfonyl)benzenecarboximidamide
N-Hydroxy-4-(methylsulfonyl)benzenecarboximidamide [ACD/IUPAC Name]
N-Hydroxy-4-(méthylsulfonyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N-Hydroxy-4-(methylsulfonyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
(E)-N`-HYDROXY-4-METHANESULFONYLBENZENE-1-CARBOXIMIDAMIDE
(E)-N`-HYDROXY-4-METHANESULFONYLBENZENECARBOXIMIDAMIDE
(Z)-N`-HYDROXY-4-METHANESULFONYLBENZENE-1-CARBOXIMIDAMIDE
(Z)-N`-HYDROXY-4-METHANESULFONYLBENZENECARBOXIMIDAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04035719 [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: 417.6±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 206.4±30.4 °C
    Index of Refraction: 1.608
    Molar Refractivity: 52.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -1.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 151.1±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1.797e+005
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9579e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -12.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6456
   Biowin2 (Non-Linear Model)     :   0.4916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1081
   Biowin6 (MITI Non-Linear Model):   0.0407
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9792 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  857.3
      Log Koc:  2.933 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+011  hours   (4.196E+009 days)
    Half-Life from Model Lake : 1.099E+012  hours   (4.577E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.71e-007       3.95         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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