ChemSpider 2D Image | N-Hexyl-2-(2-thienyl)acetamide | C12H19NOS

N-Hexyl-2-(2-thienyl)acetamide

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2751104

More details:






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

2-Thiopheneacetamide, N-hexyl- [ACD/Index Name]
N-Hexyl-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-Hexyl-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-Hexyl-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-hexyl-2-(thiophen-2-yl)acetamide
MFCD02860361
N-Hexyl-2-thiophen-2-yl-acetamide

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

ZINC02743558 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 392.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±23.2 °C
Index of Refraction: 1.517
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.92
ACD/KOC (pH 5.5): 1268.28
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.92
ACD/KOC (pH 7.4): 1268.29
Polar Surface Area: 57 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 216.7±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  50.23
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.209E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0135
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9286  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.3337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4072
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1465 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3831
      Log Koc:  3.583 

 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 = 1.831 (BCF = 67.8)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+005  hours   (8248 days)
    Half-Life from Model Lake :  2.16E+006  hours   (8.998E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0706          6.39         1000       
   Water     17.4            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.506           3.24e+003    0          
     Persistence Time: 723 hr




                    

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