ChemSpider 2D Image | S22153 | C14H17NOS

S22153

  • Molecular FormulaC14H17NOS
  • Average mass247.356 Da
  • Monoisotopic mass247.103088 Da
  • ChemSpider ID7992089

More details:

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

Acetamide, N-[2-(5-ethylbenzo[b]thien-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(5-Éthyl-1-benzothiophén-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
S22153
180304-07-8 [RN]
N-(2-(5-ethyl benzo[b]thiophen-3-yl)ethyl)acetamide
N-(2-(5-ethylbenzo[b]thiophen-3-yl)ethyl)acetamide
S 22153
S 22153|S-22153
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 468.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±25.4 °C
Index of Refraction: 1.600
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.37
ACD/KOC (pH 5.5): 2487.61
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.37
ACD/KOC (pH 7.4): 2487.61
Polar Surface Area: 57 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 217.6±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  23.32
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.625E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9493
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4902
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3822 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.050 

 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 = 2.024 (BCF = 105.6)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.492E+006  hours   (1.872E+005 days)
    Half-Life from Model Lake :   4.9E+007  hours   (2.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00246         2.48         1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.931           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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