ChemSpider 2D Image | MFCD01213792 | C14H14N2O5S

MFCD01213792

  • Molecular FormulaC14H14N2O5S
  • Average mass322.336 Da
  • Monoisotopic mass322.062347 Da
  • ChemSpider ID271257

More details:

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

4-methoxy-N-(2-methyl-5-nitrophenyl)benzene-1-sulfonamide
4-Methoxy-N-(2-methyl-5-nitrophenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-(2-méthyl-5-nitrophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-(2-methyl-5-nitrophenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
MFCD01213792
[(4-methoxyphenyl)sulfonyl](2-methyl-5-nitrophenyl)amine
4-methoxy-N-(2-methyl-5-nitrophenyl)-1-benzenesulfonamide
4-Methoxy-N-(2-methyl-5-nitro-phenyl)-benzenesulfonamide

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

BIM-0023017.P001 [DBID]
CBMicro_022760 [DBID]
NSC204500 [DBID]
ZINC00102485 [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: 487.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.5±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 168.55
    ACD/KOC (pH 5.5): 1354.46
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 51.28
    ACD/KOC (pH 7.4): 412.03
    Polar Surface Area: 110 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 230.7±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  8.691
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -8.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4756
   Biowin2 (Non-Linear Model)     :   0.2224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1843  (months      )
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1398
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3193
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1323 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1461
      Log Koc:  3.165 

 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 = 1.670 (BCF = 46.78)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+007  hours   (7.3E+005 days)
    Half-Life from Model Lake : 1.911E+008  hours   (7.963E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00201         25.3         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement