Found 1 result

Search term: UGQAMOBKUXTNCT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-nitrobenzenesulfonamide | C13H12N2O5S

N-(4-Methoxyphenyl)-2-nitrobenzenesulfonamide

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID730277

More details:

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

Benzenesulfonamide, N-(4-methoxyphenyl)-2-nitro- [ACD/Index Name]
MFCD00222039 [MDL number]
N-(4-Methoxyphenyl)-2-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(4-Methoxy-phenyl)-2-nitro-benzenesulfonamide
N-(4-Méthoxyphényl)-2-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
(4-methoxyphenyl)[(2-nitrophenyl)sulfonyl]amine
63228-64-8 [RN]
N-(4-methoxyphenyl)-2-nitro-1-benzenesulfonamide
N-(4-methoxyphenyl)-2-nitrobenzene-1-sulfonamide

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

2160653 [DBID]
BAS 00356560 [DBID]
ZINC00362791 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60505
      36/37/38 Alfa Aesar H60505
      H315-H319-H335 Alfa Aesar H60505
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60505
      Warning Alfa Aesar H60505

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.36
ACD/KOC (pH 5.5): 508.29
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.01
ACD/KOC (pH 7.4): 480.08
Polar Surface Area: 110 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 214.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  30.85
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4276
   Biowin2 (Non-Linear Model)     :   0.1639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0430
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.0374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7812 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  901.9
      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 = 1.249 (BCF = 17.73)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+007  hours   (7.874E+005 days)
    Half-Life from Model Lake : 2.062E+008  hours   (8.59E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00172         6.79         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement