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Search term: MF = 'C_{19}H_{16}N_{2}O_{5}S'
ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-4-nitrobenzenesulfonamide | C19H16N2O5S

N-[4-(Benzyloxy)phenyl]-4-nitrobenzenesulfonamide

  • Molecular FormulaC19H16N2O5S
  • Average mass384.406 Da
  • Monoisotopic mass384.078003 Da
  • ChemSpider ID1153453

More details:

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

Benzenesulfonamide, 4-nitro-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
349397-16-6 [RN]
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
MFCD01212718
N-(4-Benzyloxy-phenyl)-4-nitro-benzenesulfonamide
N-[4-(benzyloxy)phenyl]-4-nitro-1-benzenesulfonamide
N-[4-(BENZYLOXY)PHENYL]-4-NITROBENZENE-1-SULFONAMIDE

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

ZINC01230533 [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: 579.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 304.0±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.97
    ACD/KOC (pH 5.5): 2401.39
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 316.65
    ACD/KOC (pH 7.4): 2049.79
    Polar Surface Area: 110 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 275.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.95E-009 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):  0.3738
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5195
   Biowin2 (Non-Linear Model)     :   0.2868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1440  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3727
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2297
 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):  3.93E-007 Pa (2.95E-009 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4940 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.554E+004
      Log Koc:  4.551 

 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 = 2.564 (BCF = 366.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.615E+008  hours   (1.09E+007 days)
    Half-Life from Model Lake : 2.853E+009  hours   (1.189E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00843         5.4          1000       
   Water     8.44            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.52            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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