ChemSpider 2D Image | N-sec-Butyl-3-[(4-methylphenyl)sulfanyl]propanamide | C14H21NOS

N-sec-Butyl-3-[(4-methylphenyl)sulfanyl]propanamide

  • Molecular FormulaC14H21NOS
  • Average mass251.388 Da
  • Monoisotopic mass251.134384 Da
  • ChemSpider ID2664282

More details:

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

N-sec-Butyl-3-[(4-methylphenyl)sulfanyl]propanamid [German] [ACD/IUPAC Name]
N-sec-Butyl-3-[(4-methylphenyl)sulfanyl]propanamide [ACD/IUPAC Name]
N-sec-Butyl-3-[(4-méthylphényl)sulfanyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(4-methylphenyl)thio]-N-(1-methylpropyl)- [ACD/Index Name]
3-[(4-METHYLPHENYL)SULFANYL]-N-(SEC-BUTYL)PROPANAMIDE
667875-71-0 [RN]
AC1MQ3AS
AGN-PC-0K9CI7
CHEMBL1338678
HMS2514L19
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41756115 [DBID]
MLS000702696 [DBID]
SMR000229430 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 419.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.7±24.0 °C
    Index of Refraction: 1.541
    Molar Refractivity: 75.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 478.74
    ACD/KOC (pH 5.5): 2884.15
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.74
    ACD/KOC (pH 7.4): 2884.15
    Polar Surface Area: 54 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 40.4±5.0 dyne/cm
    Molar Volume: 240.4±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  23.68
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2636
   Biowin6 (MITI Non-Linear Model):   0.1382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7323
 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):  0.001 Pa (7.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0976 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5866 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+004
      Log Koc:  4.002 

 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 = 1.998 (BCF = 99.44)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.186E+006  hours   (2.161E+005 days)
    Half-Life from Model Lake : 5.657E+007  hours   (2.357E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00149         4.17         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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