ChemSpider 2D Image | 3-[(4-Methylphenyl)sulfanyl]-N-[(2S)-tetrahydro-2-furanylmethyl]propanamide | C15H21NO2S

3-[(4-Methylphenyl)sulfanyl]-N-[(2S)-tetrahydro-2-furanylmethyl]propanamide

  • Molecular FormulaC15H21NO2S
  • Average mass279.398 Da
  • Monoisotopic mass279.129303 Da
  • ChemSpider ID787805

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(4-Methylphenyl)sulfanyl]-N-[(2S)-tetrahydro-2-furanylmethyl]propanamid [German] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfanyl]-N-[(2S)-tetrahydro-2-furanylmethyl]propanamide [ACD/IUPAC Name]
3-[(4-Méthylphényl)sulfanyl]-N-[(2S)-tétrahydro-2-furanylméthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(4-methylphenyl)thio]-N-[[(2S)-tetrahydro-2-furanyl]methyl]- [ACD/Index Name]

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

ZINC00479474 [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: 483.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±23.2 °C
Index of Refraction: 1.568
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.94
ACD/KOC (pH 5.5): 899.02
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.94
ACD/KOC (pH 7.4): 899.02
Polar Surface Area: 64 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 244.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 9.07E-007 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):  92.49
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.699E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5320
   Biowin2 (Non-Linear Model)     :   0.2461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3032
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9852
 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):  0.000121 Pa (9.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4510 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2164
      Log Koc:  3.335 

 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 = 1.322 (BCF = 20.97)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.365E+009  hours   (3.485E+008 days)
    Half-Life from Model Lake : 9.125E+010  hours   (3.802E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.05e-006       3.45         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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