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ChemSpider 2D Image | 4-Methyl-N-[2-(2-thienyl)ethyl]benzamide | C14H15NOS

4-Methyl-N-[2-(2-thienyl)ethyl]benzamide

  • Molecular FormulaC14H15NOS
  • Average mass245.340 Da
  • Monoisotopic mass245.087433 Da
  • ChemSpider ID1243890

More details:

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

4-Methyl-N-[2-(2-thienyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-[2-(2-thienyl)ethyl]benzamide [ACD/IUPAC Name]
4-Méthyl-N-[2-(2-thiényl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[2-(2-thienyl)ethyl]- [ACD/Index Name]
(4-methylphenyl)-N-(2-(2-thienyl)ethyl)carboxamide
4-methyl-N-(2-thiophen-2-ylethyl)benzamide
4-methyl-N-[2-(thiophen-2-yl)ethyl]benzamide
727673-29-2 [RN]
AC1LTN2A
AGN-PC-0K68JX
More...

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

A3764/0159640 [DBID]
AO-080/43378143 [DBID]
ZINC01431425 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±26.8 °C
Index of Refraction: 1.594
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.80
ACD/KOC (pH 5.5): 1662.85
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.80
ACD/KOC (pH 7.4): 1662.85
Polar Surface Area: 57 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  15.13
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -7.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2016
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8674
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8158 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4876
      Log Koc:  3.688 

 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 = 2.203 (BCF = 159.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.939E+006  hours   (1.225E+005 days)
    Half-Life from Model Lake : 3.207E+007  hours   (1.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00308         6.45         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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