ChemSpider 2D Image | 4-(Methylsulfanyl)benzenecarboximidamide | C8H10N2S

4-(Methylsulfanyl)benzenecarboximidamide

  • Molecular FormulaC8H10N2S
  • Average mass166.243 Da
  • Monoisotopic mass166.056473 Da
  • ChemSpider ID3764049

More details:

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

4-(Methylsulfanyl)benzenecarboximidamide [ACD/IUPAC Name]
4-(Méthylsulfanyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
4-(Methylsulfanyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-(methylthio)- [ACD/Index Name]
4-(methylsulfanyl)benzene-1-carboximidamide
4-(methylthio)benzamidine
4-(methylthio)benzenecarboximidamide
4-(Methylthio)benzimidamide
412307-75-6 [RN]
4-methylsulfanylbenzamidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 283.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 125.2±27.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 48.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.27
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.28
    Polar Surface Area: 75 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 139.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000402  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  4501
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -7.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.1451
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 9.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.000251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1414 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 0.340 (BCF = 2.186)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+006  hours   (5.879E+004 days)
    Half-Life from Model Lake : 1.539E+007  hours   (6.414E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0113          6.91         1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


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