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ChemSpider 2D Image | N-(4-Chloro-3-nitrophenyl)-2,4,6-trimethylbenzenesulfonamide | C15H15ClN2O4S

N-(4-Chloro-3-nitrophenyl)-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC15H15ClN2O4S
  • Average mass354.809 Da
  • Monoisotopic mass354.044098 Da
  • ChemSpider ID1153573

More details:

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

Benzenesulfonamide, N-(4-chloro-3-nitrophenyl)-2,4,6-trimethyl- [ACD/Index Name]
N-(4-Chlor-3-nitrophenyl)-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-chloro-3-nitrophenyl)-2,4,6-trimethylbenzene-1-sulfonamide
N-(4-Chloro-3-nitrophenyl)-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophényl)-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
349402-47-7 [RN]
MFCD01212817
N-(4-Chloro-3-nitro-phenyl)-2,4,6-trimethyl-benzenesulfonamide

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

EU-0008887 [DBID]
ZINC01230710 [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: 497.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2106.89
    ACD/KOC (pH 5.5): 8195.45
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 406.86
    ACD/KOC (pH 7.4): 1582.64
    Polar Surface Area: 100 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 251.2±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.06E-008 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):  0.2129
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2552
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   2.8565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3594
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3727
 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):  9.41E-006 Pa (7.06E-008 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9131 E-12 cm3/molecule-sec
      Half-Life =     1.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9085
      Log Koc:  3.958 

 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 = 2.947 (BCF = 884.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+006  hours   (5.022E+004 days)
    Half-Life from Model Lake : 1.315E+007  hours   (5.479E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.052           28.8         1000       
   Water     7.43            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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