ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-isobutylbenzenesulfonamide | C18H27NO2S

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-isobutylbenzenesulfonamide

  • Molecular FormulaC18H27NO2S
  • Average mass321.478 Da
  • Monoisotopic mass321.176239 Da
  • ChemSpider ID672367

More details:

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

Benzenesulfonamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-(2-methylpropyl)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-isobutylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-isobutylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-isobutylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-4-(2-METHYLPROPYL)BENZENE-1-SULFONAMIDE
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-4-(2-METHYLPROPYL)BENZENESULFONAMIDE

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

ZINC00248948 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±29.6 °C
Index of Refraction: 1.536
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5530.71
ACD/KOC (pH 5.5): 16621.68
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5530.54
ACD/KOC (pH 7.4): 16621.15
Polar Surface Area: 55 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 296.5±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.07615
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -3.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6492
   Biowin2 (Non-Linear Model)     :   0.2730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1330
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4940
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7620 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+005
      Log Koc:  5.167 

 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 = 3.881 (BCF = 7609)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      133.7  hours   (5.571 days)
    Half-Life from Model Lake :       1609  hours   (67.04 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.15  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       0.0102          0.503        1000       
   Water     4.3             900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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