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Search term: MF = 'C_{12}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | 4-[(Butylcarbamoyl)amino]-2-methylbenzenesulfonyl chloride | C12H17ClN2O3S

4-[(Butylcarbamoyl)amino]-2-methylbenzenesulfonyl chloride

  • Molecular FormulaC12H17ClN2O3S
  • Average mass304.793 Da
  • Monoisotopic mass304.064850 Da
  • ChemSpider ID2038113

More details:

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

4-[(Butylcarbamoyl)amino]-2-methylbenzenesulfonyl chloride [ACD/IUPAC Name]
4-[(Butylcarbamoyl)amino]-2-methylbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
Benzenesulfonyl chloride, 4-[[(butylamino)carbonyl]amino]-2-methyl- [ACD/Index Name]
Chlorure de 4-[(butylcarbamoyl)amino]-2-méthylbenzènesulfonyle [French] [ACD/IUPAC Name]
4-(3-Butylureido)-2-methylbenzene-1-sulfonyl chloride
4-(3-Butylureido)-2-methylbenzenesulfonyl
4-(3-Butyl-ureido)-2-methyl-benzenesulfonyl
4-(3-Butyl-ureido)-2-methyl-benzenesulfonyl chloride
4-(3-Butylureido)-2-methylbenzenesulfonylchloride
4-(3-BUTYL-UREIDO)-2-METHYL-BENZENESULFONYLCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 406.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.7±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.25
ACD/KOC (pH 5.5): 1258.27
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.25
ACD/KOC (pH 7.4): 1258.26
Polar Surface Area: 84 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 233.8±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  3.345
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7655
   Biowin2 (Non-Linear Model)     :   0.7505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0202
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1413
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3842 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.3
      Log Koc:  2.601 

 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 = 2.489 (BCF = 308.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.495E+008  hours   (2.29E+007 days)
    Half-Life from Model Lake : 5.995E+009  hours   (2.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       4.74e-005       7.93         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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