ChemSpider 2D Image | N-(4-Chlorophenyl)-3,4-dimethoxybenzenesulfonamide | C14H14ClNO4S

N-(4-Chlorophenyl)-3,4-dimethoxybenzenesulfonamide

  • Molecular FormulaC14H14ClNO4S
  • Average mass327.783 Da
  • Monoisotopic mass327.033203 Da
  • ChemSpider ID695441

More details:

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

Benzenesulfonamide, N-(4-chlorophenyl)-3,4-dimethoxy- [ACD/Index Name]
N-(4-Chlorophenyl)-3,4-dimethoxybenzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-3,4-diméthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-3,4-dimethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
333430-54-9 [RN]
AC1LGI1O
AKOS000383249
CCG-127786
MCULE-3401677000
MolPort-000-629-310
More...

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

AH-487/11382357 [DBID]
ZINC00298694 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 465.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.11
    ACD/KOC (pH 5.5): 1441.87
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 130.35
    ACD/KOC (pH 7.4): 1032.03
    Polar Surface Area: 73 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 238.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  26.93
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.027E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1520  (months      )
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0373
 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):  0.000112 Pa (8.43E-007 mm Hg)
  Log Koa (Koawin est  ): 10.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.00826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0910 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  901.6
      Log Koc:  2.955 

 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 = 1.550 (BCF = 35.45)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.755E+006  hours   (7.312E+004 days)
    Half-Life from Model Lake : 1.915E+007  hours   (7.977E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00696         14.2         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.233           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement