ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-4-chlorobenzenesulfonamide | C18H24ClNO2S

N-[1-(Adamantan-1-yl)ethyl]-4-chlorobenzenesulfonamide

  • Molecular FormulaC18H24ClNO2S
  • Average mass353.907 Da
  • Monoisotopic mass353.121613 Da
  • ChemSpider ID3363532

More details:

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

Benzenesulfonamide, 4-chloro-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-4-chlorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-4-chlorobenzenesulfonamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-4-chlorobenzènesulfonamide [French] [ACD/IUPAC Name]
4-chloro-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]benzenesulfonamide
N-(1-Adamantan-1-yl-ethyl)-4-chloro-benzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.9±29.3 °C
Index of Refraction: 1.590
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4343.74
ACD/KOC (pH 5.5): 13982.20
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4343.14
ACD/KOC (pH 7.4): 13980.28
Polar Surface Area: 55 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 276.7±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.29E-007 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):  0.1285
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.538E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9984  (months      )
   Biowin4 (Primary Survey Model) :   3.0184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1286
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1293
 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):  0.000124 Pa (9.29E-007 mm Hg)
  Log Koa (Koawin est  ): 9.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.0944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9607 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.369E+005
      Log Koc:  5.375 

 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 = 3.501 (BCF = 3172)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      830.1  hours   (34.59 days)
    Half-Life from Model Lake :       9213  hours   (383.9 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0796          6.12         1000       
   Water     5.44            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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