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Search term: MF = 'C_{17}H_{27}NO_{4}S'
ChemSpider 2D Image | 3-(Benzylsulfonyl)-N-(3-butoxypropyl)propanamide | C17H27NO4S

3-(Benzylsulfonyl)-N-(3-butoxypropyl)propanamide

  • Molecular FormulaC17H27NO4S
  • Average mass341.466 Da
  • Monoisotopic mass341.166077 Da
  • ChemSpider ID5654723

More details:

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

3-(Benzylsulfonyl)-N-(3-butoxypropyl)propanamid [German] [ACD/IUPAC Name]
3-(Benzylsulfonyl)-N-(3-butoxypropyl)propanamide [ACD/IUPAC Name]
3-(Benzylsulfonyl)-N-(3-butoxypropyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(3-butoxypropyl)-3-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
3-benzylsulfonyl-N-(3-butoxypropyl)propanamide
768292-97-3 [RN]
MFCD06154591
N-(3-butoxypropyl)-3-[benzylsulfonyl]propanamide
N-(3-BUTOXYPROPYL)-3-PHENYLMETHANESULFONYLPROPANAMIDE
N-(3-Butoxy-propyl)-3-phenylmethanesulfonyl-propionamide

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

ZINC04704454 [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: 586.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.6±28.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 92.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.06
    ACD/KOC (pH 5.5): 297.76
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.06
    ACD/KOC (pH 7.4): 297.76
    Polar Surface Area: 81 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 304.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  591.6
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1090.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6843
   Biowin2 (Non-Linear Model)     :   0.7436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4447
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  9.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9878 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1975
      Log Koc:  3.296 

 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 = 0.266 (BCF = 1.845)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+011  hours   (4.174E+009 days)
    Half-Life from Model Lake : 1.093E+012  hours   (4.553E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.07e-006       3.42         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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