ChemSpider 2D Image | 4-Chloro-N-ethyl-1-naphthalenesulfonamide | C12H12ClNO2S

4-Chloro-N-ethyl-1-naphthalenesulfonamide

  • Molecular FormulaC12H12ClNO2S
  • Average mass269.747 Da
  • Monoisotopic mass269.027740 Da
  • ChemSpider ID12944047

More details:

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

1-Naphthalenesulfonamide, 4-chloro-N-ethyl- [ACD/Index Name]
4-Chlor-N-ethyl-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-éthyl-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Chloro-N-ethyl-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-ethylnaphthalene-1-sulfonamide
71862-62-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 424.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.6±29.3 °C
Index of Refraction: 1.617
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.81
ACD/KOC (pH 5.5): 1892.82
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.78
ACD/KOC (pH 7.4): 1892.61
Polar Surface Area: 55 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 202.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-007  (Modified Grain method)
    Subcooled liquid VP: 6.95E-006 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):  37.58
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4367
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1924
 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):  0.000927 Pa (6.95E-006 mm Hg)
  Log Koa (Koawin est  ): 8.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  9.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.00756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9464 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7669
      Log Koc:  3.885 

 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 = 1.724 (BCF = 52.94)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+004  hours   (450.3 days)
    Half-Life from Model Lake :  1.18E+005  hours   (4918 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.358           23.5         1000       
   Water     15.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.489           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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