ChemSpider 2D Image | 2-(Propylsulfanyl)-N-(tetrahydro-2-furanylmethyl)benzamide | C15H21NO2S

2-(Propylsulfanyl)-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC15H21NO2S
  • Average mass279.398 Da
  • Monoisotopic mass279.129303 Da
  • ChemSpider ID4962005

More details:

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

2-(Propylsulfanyl)-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
2-(Propylsulfanyl)-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
2-(Propylsulfanyl)-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(propylthio)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(propylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide
2-(propylthio)-N-(tetrahydro-2-furanylmethyl)benzamide
2-(propylthio)-N-(tetrahydrofuran-2-ylmethyl)benzamide
2-Propylsulfanyl-N-(tetrahydro-furan-2-ylmethyl)-benzamide
881787-62-8 [RN]
MFCD07134396
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±21.8 °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: 2.62
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 142.11
    ACD/KOC (pH 5.5): 1209.06
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 142.11
    ACD/KOC (pH 7.4): 1209.06
    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) =  3.31

 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):  24.12
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4773
   Biowin2 (Non-Linear Model)     :   0.1549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6930
 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  ): 14.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  32.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3674 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 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    :  965.2
      Log Koc:  2.985 

 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 = 1.848 (BCF = 70.45)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.575E+009  hours   (1.073E+008 days)
    Half-Life from Model Lake :  2.81E+010  hours   (1.171E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       6.19e-006       5            1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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