ChemSpider 2D Image | 2-Methyl-N-(2-oxotetrahydro-3-thiophenyl)pentanamide | C10H17NO2S

2-Methyl-N-(2-oxotetrahydro-3-thiophenyl)pentanamide

  • Molecular FormulaC10H17NO2S
  • Average mass215.313 Da
  • Monoisotopic mass215.097992 Da
  • ChemSpider ID2178614

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

2-Methyl-N-(2-oxotetrahydro-3-thiophenyl)pentanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-oxotetrahydro-3-thiophenyl)pentanamide [ACD/IUPAC Name]
2-Méthyl-N-(2-oxotétrahydro-3-thiophényl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, 2-methyl-N-(tetrahydro-2-oxo-3-thienyl)- [ACD/Index Name]
2-methyl-N-(2-oxo(3-3,4,5-trihydrothienyl))pentanamide
2-methyl-N-(2-oxotetrahydro-3-thienyl)pentanamide
2-methyl-N-(2-oxotetrahydrothiophen-3-yl)pentanamide
2-methyl-N-(2-oxothiolan-3-yl)pentanamide
2-Methyl-pentanoic acid (2-oxo-tetrahydro-thiophen-3-yl)-amide
473803-86-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031545 [DBID]
MLS000111222 [DBID]
SMR000107148 [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: 427.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.1±25.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 58.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.80
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.11
    ACD/KOC (pH 7.4): 95.80
    Polar Surface Area: 71 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 41.3±5.0 dyne/cm
    Molar Volume: 192.5±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-005 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):  6319
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -7.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2991
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2054
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 8.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  6.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.00492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1945 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+006  hours   (4.741E+004 days)
    Half-Life from Model Lake : 1.241E+007  hours   (5.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0101          10.2         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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