ChemSpider 2D Image | N-{3-[1,2-Dimethyl-4-(5-methylhexyl)cyclohexyl]phenyl}-1-propanesulfonamide | C24H41NO2S

N-{3-[1,2-Dimethyl-4-(5-methylhexyl)cyclohexyl]phenyl}-1-propanesulfonamide

  • Molecular FormulaC24H41NO2S
  • Average mass407.653 Da
  • Monoisotopic mass407.285797 Da
  • ChemSpider ID8020030

More details:

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

1-Propanesulfonamide, N-[3-[1,2-dimethyl-4-(5-methylhexyl)cyclohexyl]phenyl]- [ACD/Index Name]
N-{3-[1,2-Dimethyl-4-(5-methylhexyl)cyclohexyl]phenyl}-1-propanesulfonamide [ACD/IUPAC Name]
N-{3-[1,2-Diméthyl-4-(5-méthylhexyl)cyclohexyl]phényl}-1-propanesulfonamide [French] [ACD/IUPAC Name]
N-{3-[1,2-Dimethyl-4-(5-methylhexyl)cyclohexyl]phenyl}-1-propansulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.0±28.2 °C
Index of Refraction: 1.510
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.06
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 181987.97
ACD/KOC (pH 5.5): 202616.13
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 177394.63
ACD/KOC (pH 7.4): 197502.14
Polar Surface Area: 55 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 403.0±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) =  9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  4.219e-005
       log Kow used: 9.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00058375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.15  (KowWin est)
  Log Kaw used:  -2.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3695
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0862  (months      )
   Biowin4 (Primary Survey Model) :   3.1061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0682
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5688
 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):  8.96E-006 Pa (6.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7497 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.782E+005
      Log Koc:  5.944 

 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 = 1.866 (BCF = 73.41)
       log Kow used: 9.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.45  hours   (1.019 days)
    Half-Life from Model Lake :        436  hours   (18.17 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0187          2.07         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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