ChemSpider 2D Image | N-Ethyl-5-(2-methyl-1,3-dithiolan-2-yl)pentanamide | C11H21NOS2

N-Ethyl-5-(2-methyl-1,3-dithiolan-2-yl)pentanamide

  • Molecular FormulaC11H21NOS2
  • Average mass247.421 Da
  • Monoisotopic mass247.106461 Da
  • ChemSpider ID8737857

More details:

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

1,3-Dithiolane-2-pentanamide, N-ethyl-2-methyl- [ACD/Index Name]
N-Ethyl-5-(2-methyl-1,3-dithiolan-2-yl)pentanamid [German] [ACD/IUPAC Name]
N-Ethyl-5-(2-methyl-1,3-dithiolan-2-yl)pentanamide [ACD/IUPAC Name]
N-Éthyl-5-(2-méthyl-1,3-dithiolan-2-yl)pentanamide [French] [ACD/IUPAC Name]
168268-54-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±21.8 °C
Index of Refraction: 1.523
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.76
ACD/KOC (pH 5.5): 511.82
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.76
ACD/KOC (pH 7.4): 511.82
Polar Surface Area: 80 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 232.1±3.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  16.99
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.6138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4577
   Biowin6 (MITI Non-Linear Model):   0.3379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3352
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 13.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  4.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7019 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3133
      Log Koc:  3.496 

 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 = 2.147 (BCF = 140.4)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+008  hours   (5.685E+006 days)
    Half-Life from Model Lake : 1.488E+009  hours   (6.202E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       5.27e-005       7.85         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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