ChemSpider 2D Image | 3-[(Cyclohexylcarbamothioyl)amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide | C17H24N4O2S2

3-[(Cyclohexylcarbamothioyl)amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID3215701

More details:

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

3-[(Cyclohexylcarbamothioyl)amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide [ACD/IUPAC Name]
3-[(Cyclohexylcarbamothioyl)amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-[(Cyclohexylcarbamothioyl)amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[[(cyclohexylamino)thioxomethyl]amino]-N-(3,4-dihydro-2H-pyrrol-5-yl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 50.48
Polar Surface Area: 123 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 268.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-009 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):  1.873
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.5736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0902
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0250 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1972
      Log Koc:  3.295 

 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 = 2.306 (BCF = 202.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.732E+008  hours   (1.555E+007 days)
    Half-Life from Model Lake : 4.072E+009  hours   (1.697E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00686         2.35         1000       
   Water     11.5            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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