ChemSpider 2D Image | N-(2-Oxotetrahydro-3-thiophenyl)-2-phenoxypropanamide | C13H15NO3S

N-(2-Oxotetrahydro-3-thiophenyl)-2-phenoxypropanamide

  • Molecular FormulaC13H15NO3S
  • Average mass265.328 Da
  • Monoisotopic mass265.077271 Da
  • ChemSpider ID2179342

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

N-(2-Oxotetrahydro-3-thiophenyl)-2-phenoxypropanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-thiophenyl)-2-phenoxypropanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-thiophényl)-2-phénoxypropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-phenoxy-N-(tetrahydro-2-oxo-3-thienyl)- [ACD/Index Name]
473802-95-8 [RN]
MFCD02736064
N-(2-oxo(3-3,4,5-trihydrothienyl))-2-phenoxypropanamide
N-(2-oxotetrahydro-3-thienyl)-2-phenoxypropanamide
N-(2-oxotetrahydrothiophen-3-yl)-2-phenoxypropanamide
N-(2-Oxo-tetrahydro-thiophen-3-yl)-2-phenoxy-propionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031621 [DBID]
ChemDiv3_002750 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.04
    ACD/KOC (pH 5.5): 218.72
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.04
    ACD/KOC (pH 7.4): 218.72
    Polar Surface Area: 81 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 209.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 9.83E-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):  2037
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.736E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0914
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.1129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2587
 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):  0.000131 Pa (9.83E-007 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9879 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.2
      Log Koc:  2.452 

 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 = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.653E+007  hours   (4.022E+006 days)
    Half-Life from Model Lake : 1.053E+009  hours   (4.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000263        5.35         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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