ChemSpider 2D Image | N-(2-Oxotetrahydro-3-thiophenyl)-4-phenoxybutanamide | C14H17NO3S

N-(2-Oxotetrahydro-3-thiophenyl)-4-phenoxybutanamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID2189939

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

Butanamide, 4-phenoxy-N-(tetrahydro-2-oxo-3-thienyl)- [ACD/Index Name]
N-(2-Oxotetrahydro-3-thiophenyl)-4-phenoxybutanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-thiophenyl)-4-phenoxybutanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-thiophényl)-4-phénoxybutanamide [French] [ACD/IUPAC Name]
474092-01-8 [RN]
MFCD03110686
N-(2-oxo(3-3,4,5-trihydrothienyl))-4-phenoxybutanamide
N-(2-oxotetrahydro-3-thienyl)-4-phenoxybutanamide
N-(2-oxotetrahydrothiophen-3-yl)-4-phenoxybutanamide
N-(2-Oxo-tetrahydro-thiophen-3-yl)-4-phenoxy-butyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03590689 [DBID]
EU-0045895 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.3±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.35
    ACD/KOC (pH 5.5): 185.38
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.35
    ACD/KOC (pH 7.4): 185.38
    Polar Surface Area: 81 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 225.2±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) =  1.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  456.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.97E-009  (Modified Grain method)
        Subcooled liquid VP: 3.4E-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):  1457
           log Kow used: 1.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2264.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.85E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.506E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.22  (KowWin est)
      Log Kaw used:  -10.121  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.341
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0847
       Biowin2 (Non-Linear Model)     :   0.9969
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4915  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4442
       Biowin6 (MITI Non-Linear Model):   0.2502
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0646
     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):  4.53E-005 Pa (3.4E-007 mm Hg)
      Log Koa (Koawin est  ): 11.341
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0662 
           Octanol/air (Koa) model:  0.0538 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.705 
           Mackay model           :  0.841 
           Octanol/air (Koa) model:  0.812 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  59.2006 E-12 cm3/molecule-sec
          Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.168 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  582.7
          Log Koc:  2.765 
    
     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 = 0.242 (BCF = 1.747)
           log Kow used: 1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.29E+008  hours   (2.204E+007 days)
        Half-Life from Model Lake :  5.77E+009  hours   (2.404E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       9.95e-005       4.34         1000       
       Water     37.8            900          1000       
       Soil      62.2            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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