ChemSpider 2D Image | N-Cyclopentyl-5-isopropyl-2-methoxybenzenesulfonamide | C15H23NO3S

N-Cyclopentyl-5-isopropyl-2-methoxybenzenesulfonamide

  • Molecular FormulaC15H23NO3S
  • Average mass297.413 Da
  • Monoisotopic mass297.139862 Da
  • ChemSpider ID4974623

More details:

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

Benzenesulfonamide, N-cyclopentyl-2-methoxy-5-(1-methylethyl)- [ACD/Index Name]
N-Cyclopentyl-5-isopropyl-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-Cyclopentyl-5-isopropyl-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopentyl-5-isopropyl-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
915907-24-3 [RN]
AC1O6D2H
AGN-PC-0LU0F3
CHEMBL1874200
HMS2995I24
MLS001072055
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43371242 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.3±31.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 282.17
    ACD/KOC (pH 5.5): 1975.54
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 282.16
    ACD/KOC (pH 7.4): 1975.46
    Polar Surface Area: 64 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 252.7±5.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-007  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  3.62
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.8335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1300
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0329
 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):  0.000887 Pa (6.65E-006 mm Hg)
  Log Koa (Koawin est  ): 9.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.000581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.0444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7233 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1888
      Log Koc:  3.276 

 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 = 2.497 (BCF = 313.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6918  hours   (288.2 days)
    Half-Life from Model Lake : 7.561E+004  hours   (3150 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.242           8.64         1000       
   Water     15.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  5.06            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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