Found 1776 results

Search term: MF = 'C_{13}H_{12}ClNO_{3}S'
ChemSpider 2D Image | 3-(4-chlorobenzenesulfonyl)-5-methoxyaniline | C13H12ClNO3S

3-(4-chlorobenzenesulfonyl)-5-methoxyaniline

  • Molecular FormulaC13H12ClNO3S
  • Average mass297.757 Da
  • Monoisotopic mass297.022644 Da
  • ChemSpider ID4069721

More details:

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

3-(4-chlorobenzenesulfonyl)-5-methoxyaniline
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline [ACD/IUPAC Name]
3-[(4-Chlorophényl)sulfonyl]-5-méthoxyaniline [French] [ACD/IUPAC Name]
3-[(4-Chlorphenyl)sulfonyl]-5-methoxyanilin [German] [ACD/IUPAC Name]
832739-83-0 [RN]
Benzenamine, 3-[(4-chlorophenyl)sulfonyl]-5-methoxy- [ACD/Index Name]
{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}amine
3-((4-Chlorophenyl)sulfonyl)-5-methoxyaniline
3-(4-Chlorobenzenesulfonyl)-5-methoxyphenylamine
3-(4-Chloro-benzenesulfonyl)-5-methoxyphenylamine
More...

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

MFCD03419509 [DBID]
ZERO/006185 [DBID]
ZINC02549460 [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: 522.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 75.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.43
    ACD/KOC (pH 5.5): 761.01
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.46
    ACD/KOC (pH 7.4): 761.25
    Polar Surface Area: 78 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 216.0±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 9.87E-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):  109.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.301E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3215
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.2215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0720
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4136
 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):  0.000132 Pa (9.87E-007 mm Hg)
  Log Koa (Koawin est  ): 12.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  905.8
      Log Koc:  2.957 

 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 = 1.160 (BCF = 14.45)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+008  hours   (1.091E+007 days)
    Half-Life from Model Lake : 2.855E+009  hours   (1.19E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.81e-005       1.28         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement