Found 49 results

Search term: MF = 'C_{24}H_{37}NO_{3}S'
ChemSpider 2D Image | 4-Butyl-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)cyclohexanecarboxamide | C24H37NO3S

4-Butyl-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)cyclohexanecarboxamide

  • Molecular FormulaC24H37NO3S
  • Average mass419.621 Da
  • Monoisotopic mass419.249420 Da
  • ChemSpider ID12281632

More details:

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

4-Butyl-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)cyclohexanecarboxamide [ACD/IUPAC Name]
4-Butyl-N-(1,1-dioxydotétrahydro-3-thiophényl)-N-(4-éthylbenzyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-butyl-N-[(4-ethylphenyl)methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
4-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)cyclohexanecarboxamide
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]cyclohexane-1-carboxamide
956940-13-9 [RN]
N-(1,1-dioxothiolan-3-yl)(4-butylcyclohexyl)-N-[(4-ethylphenyl)methyl]carboxamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 614.6±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.5±31.2 °C
    Index of Refraction: 1.554
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3190.19
    ACD/KOC (pH 5.5): 11210.56
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3190.20
    ACD/KOC (pH 7.4): 11210.56
    Polar Surface Area: 63 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 370.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-009 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):  0.0716
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9210
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3633
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6496 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.282E+005
      Log Koc:  5.968 

 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 = 3.366 (BCF = 2320)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+008  hours   (2.109E+007 days)
    Half-Life from Model Lake : 5.521E+009  hours   (2.3E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00558         3.79         1000       
   Water     6.79            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  28.1            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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