ChemSpider 2D Image | N-Acetyl-N-(2-sulfanylethyl)-3-decynamide | C14H23NO2S

N-Acetyl-N-(2-sulfanylethyl)-3-decynamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID133923

More details:

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

3-Decynamide, N-acetyl-N-(2-mercaptoethyl)- [ACD/Index Name]
N-Acetyl-N-(2-sulfanylethyl)-3-decinamid [German] [ACD/IUPAC Name]
N-Acetyl-N-(2-sulfanylethyl)-3-decynamide [ACD/IUPAC Name]
N-Acétyl-N-(2-sulfanyléthyl)-3-décynamide [French] [ACD/IUPAC Name]
15044-28-7 [RN]
2,3-decadienoyl-N-acetylcysteamine
3-Decynethioic acid, S-(2-(acetylamino)ethyl) ester
3-Decynoyl-N-acetylcysteamine
N-ACETYL-N-(2-SULFANYLETHYL)DEC-3-YNAMIDE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 401.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.4±24.6 °C
Index of Refraction: 1.504
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.14
ACD/KOC (pH 5.5): 1894.39
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.68
ACD/KOC (pH 7.4): 1855.49
Polar Surface Area: 76 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 258.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  102.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7277
   Biowin2 (Non-Linear Model)     :   0.7363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9022  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3068
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5671
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.000733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6775 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2919
      Log Koc:  3.465 

 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 = 1.332 (BCF = 21.5)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+005  hours   (1.118E+004 days)
    Half-Life from Model Lake : 2.928E+006  hours   (1.22E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0718          2.68         1000       
   Water     20.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 645 hr

Click to predict properties on the Chemicalize site


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