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ChemSpider 2D Image | N-(1-Naphthyl)-4-nitrobenzenesulfonamide | C16H12N2O4S

N-(1-Naphthyl)-4-nitrobenzenesulfonamide

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID768222

More details:

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

Benzenesulfonamide, N-1-naphthalenyl-4-nitro- [ACD/Index Name]
N-(1-Naphthyl)-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(1-Naphthyl)-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
N-(1-Naphtyl)-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
56799-93-0 [RN]
MFCD01985189 [MDL number]
N-(NAPHTHALEN-1-YL)-4-NITROBENZENE-1-SULFONAMIDE
N-(naphthalen-1-yl)-4-nitrobenzenesulfonamide
N-1-naphthyl-4-nitrobenzenesulfonamide
N-naphthalen-1-yl-4-nitrobenzenesulfonamide
More...

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

BIM-0011503.P001 [DBID]
CBMicro_011238 [DBID]
ZINC00449834 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58020
      36/37/38 Alfa Aesar H58020
      H315-H319-H335 Alfa Aesar H58020
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58020
      Warning Alfa Aesar H58020

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

Density: 1.5±0.1 g/cm3
Boiling Point: 547.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.7±30.7 °C
Index of Refraction: 1.708
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.00
ACD/KOC (pH 5.5): 1808.50
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 171.31
ACD/KOC (pH 7.4): 1239.25
Polar Surface Area: 100 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 224.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  2.726
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2862
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3619
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4277
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 12.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0521 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.419E+004
      Log Koc:  4.925 

 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 = 2.092 (BCF = 123.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+007  hours   (4.928E+005 days)
    Half-Life from Model Lake :  1.29E+008  hours   (5.376E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0201          1.28         1000       
   Water     13.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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