ChemSpider 2D Image | N-(1,1-dioxidotetrahydrothien-3-yl)-2-(ethylamino)acetamide | C8H16N2O3S

N-(1,1-dioxidotetrahydrothien-3-yl)-2-(ethylamino)acetamide

  • Molecular FormulaC8H16N2O3S
  • Average mass220.289 Da
  • Monoisotopic mass220.088165 Da
  • ChemSpider ID2914514

More details:

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

Acetamide, 2-(ethylamino)-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N2-ethylglycinamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N2-ethylglycinamide [ACD/IUPAC Name]
N-(1,1-dioxidotetrahydrothien-3-yl)-2-(ethylamino)acetamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N2-éthylglycinamide [French] [ACD/IUPAC Name]
743444-54-4 [RN]
MFCD05263161
N-(1,1-dioxo-1??-thiolan-3-yl)-2-(ethylamino)acetamide
N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(ethylamino)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.519
Molar Refractivity: 53.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 84 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 175.5±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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-007  (Modified Grain method)
    Subcooled liquid VP: 9.12E-006 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):  7.804e+004
       log Kow used: -1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -12.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0067
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0973
 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):  0.00122 Pa (9.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.00697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0818 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9438 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.95
      Log Koc:  1.919 

 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: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.977E+010  hours   (3.74E+009 days)
    Half-Life from Model Lake : 9.793E+011  hours   (4.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.51e-007       2.47         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement