ChemSpider 2D Image | 4-Chloro-N-(4-morpholinyl)benzenesulfonamide | C10H13ClN2O3S

4-Chloro-N-(4-morpholinyl)benzenesulfonamide

  • Molecular FormulaC10H13ClN2O3S
  • Average mass276.740 Da
  • Monoisotopic mass276.033539 Da
  • ChemSpider ID784651

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

4-Chlor-N-(4-morpholinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-morpholinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(4-morpholinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-4-morpholinyl- [ACD/Index Name]
[(4-chlorophenyl)sulfonyl]morpholin-4-ylamine
4-CHLORO-N-(MORPHOLIN-4-YL)BENZENE-1-SULFONAMIDE
4-chloro-N-(morpholin-4-yl)benzenesulfonamide
4-chloro-N-4-morpholinylbenzenesulfonamide
4-chloro-N-morpholin-4-ylbenzenesulfonamide
4-Chloro-N-morpholin-4-yl-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00474579 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 416.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.13
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 95.70
Polar Surface Area: 67 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 188.4±5.0 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  5790
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2762e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -8.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0860
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 9.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.000482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.0371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1123 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.3
      Log Koc:  2.506 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.255E+007  hours   (9.394E+005 days)
    Half-Life from Model Lake :  2.46E+008  hours   (1.025E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000632        3.42         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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