ChemSpider 2D Image | 4-(Methylsulfonyl)benzenecarboximidamide | C8H10N2O2S

4-(Methylsulfonyl)benzenecarboximidamide

  • Molecular FormulaC8H10N2O2S
  • Average mass198.242 Da
  • Monoisotopic mass198.046295 Da
  • ChemSpider ID173103

More details:

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

17574-50-4 [RN]
4-(Methylsulfonyl)benzenecarboximidamide [ACD/IUPAC Name]
4-(Méthylsulfonyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
4-(Methylsulfonyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
4-methanesulfonylbenzene-1-carboximidamide
Benzenecarboximidamide, 4-(methylsulfonyl)- [ACD/Index Name]
[17574-50-4] [RN]
1019019-05-6 [RN]
4-(methylsulfonyl)benzamidine
4-(methylsulfonyl)benzimidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD01667826 [DBID]
NSC10550 [DBID]
NSC58311 [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: 386.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.5±29.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 50.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.62
    ACD/LogD (pH 5.5): -2.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 145.8±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-006  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  1.703e+005
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.5483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1557
   Biowin6 (MITI Non-Linear Model):   0.0631
 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):  0.0117 Pa (8.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00921 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9792 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.7
      Log Koc:  2.647 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+008  hours   (8.082E+006 days)
    Half-Life from Model Lake : 2.116E+009  hours   (8.817E+007 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       0.000101        11.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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