ChemSpider 2D Image | N1-[5-(tert-butyl)-2-ethyl-3-thienyl]acetamide | C12H19NOS

N1-[5-(tert-butyl)-2-ethyl-3-thienyl]acetamide

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2086583

More details:

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

676549-93-2 [RN]
Acetamide, N-[5-(1,1-dimethylethyl)-2-ethyl-3-thienyl]- [ACD/Index Name]
N-[2-Ethyl-5-(2-methyl-2-propanyl)-3-thienyl]acetamid [German] [ACD/IUPAC Name]
N-[2-Ethyl-5-(2-methyl-2-propanyl)-3-thienyl]acetamide [ACD/IUPAC Name]
N-[2-Éthyl-5-(2-méthyl-2-propanyl)-3-thiényl]acétamide [French] [ACD/IUPAC Name]
N1-[5-(tert-butyl)-2-ethyl-3-thienyl]acetamide
Acetamide, N-[5-(1,1-dimethylethyl)-2-ethyl-3-thienyl]- (9CI)
ACETAMIDE,N-[5-(TERT-BUTYL)-2-ETHYL-3-THIENYL]-
N-(5-(tert-butyl)-2-ethylthiophen-3-yl)acetamide
N-(5-TERT-BUTYL-2-ETHYLTHIOPHEN-3-YL)ACETAMIDE

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

ZINC00082306 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 160.9±27.9 °C
Index of Refraction: 1.545
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.93
ACD/KOC (pH 5.5): 1414.45
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.94
ACD/KOC (pH 7.4): 1414.50
Polar Surface Area: 57 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 211.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  16.04
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.7948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6811
 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):  0.00597 Pa (4.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000502 
       Octanol/air (Koa) model:  0.00351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  0.219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5946 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  471
      Log Koc:  2.673 

 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 = 2.278 (BCF = 189.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.921E+004  hours   (2884 days)
    Half-Life from Model Lake : 7.551E+005  hours   (3.146E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0391          1.56         1000       
   Water     14.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.56            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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