ChemSpider 2D Image | N-(4-Nitrophenyl)-2-naphthalenesulfonamide | C16H12N2O4S

N-(4-Nitrophenyl)-2-naphthalenesulfonamide

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID2966657

More details:






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

2-Naphthalenesulfonamide, N-(4-nitrophenyl)- [ACD/Index Name]
N-(4-Nitrophényl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-(4-nitrophenyl)naphthalene-2-sulfonamide
2-???naphthalenesulfonami???de, n-???(4-???nitrophenyl)???-
22092-21-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
Naphthalene-2-sulfonic acid (4-nitro-phenyl)-amide

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

ZINC04148264 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 549.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±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: 4.65
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.89
ACD/KOC (pH 5.5): 3049.21
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 271.08
ACD/KOC (pH 7.4): 1589.91
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 =   9.9494 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.900 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    :  1.378E+004
      Log Koc:  4.139 

 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       0.0299          25.8         1000       
   Water     11.6            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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