ChemSpider 2D Image | 4-(2-{[(4-Butylphenyl)carbamothioyl]amino}ethyl)benzenesulfonamide | C19H25N3O2S2

4-(2-{[(4-Butylphenyl)carbamothioyl]amino}ethyl)benzenesulfonamide

  • Molecular FormulaC19H25N3O2S2
  • Average mass391.551 Da
  • Monoisotopic mass391.138824 Da
  • ChemSpider ID1636705

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

4-(2-{[(4-Butylphenyl)carbamothioyl]amino}ethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-{[(4-Butylphényl)carbamothioyl]amino}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-{[(4-Butylphenyl)carbamothioyl]amino}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[[[(4-butylphenyl)amino]thioxomethyl]amino]ethyl]- [ACD/Index Name]
1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
4-(2-{[(4-butylanilino)carbothioyl]amino}ethyl)benzenesulfonamide
4-[2-({[(4-butylphenyl)amino]carbonothioyl}amino)ethyl]benzenesulfonamide
4-{2-[3-(4-Butyl-phenyl)-thioureido]-ethyl}-benzenesulfonamide
664969-65-7 [RN]
AC1M3LEU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694641 [DBID]
ZINC02835719 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 110.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.92
    ACD/KOC (pH 5.5): 959.71
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.73
    ACD/KOC (pH 7.4): 957.96
    Polar Surface Area: 125 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 311.2±3.0 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  13.12
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9891
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2231
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0581
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 13.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7175 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+004
      Log Koc:  4.305 

 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 = 2.391 (BCF = 246.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+008  hours   (1.163E+007 days)
    Half-Life from Model Lake : 3.045E+009  hours   (1.269E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0184          1.95         1000       
   Water     12.3            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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