ChemSpider 2D Image | N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide | C19H23N3OS

N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide

  • Molecular FormulaC19H23N3OS
  • Average mass341.470 Da
  • Monoisotopic mass341.156189 Da
  • ChemSpider ID2486667

More details:

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

2-Thiophenecarboxamide, N-[2-(1-pentyl-1H-benzimidazol-2-yl)ethyl]- [ACD/Index Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)éthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[2-(1-pentyl-1H-benzimidazol-2-yl)ethyl]thiophene-2-carboxamide
N-[2-(1-pentylbenzimidazol-2-yl)ethyl]-2-thienylcarboxamide
Thiophene-2-carboxylic acid [2-(1-pentyl-1H-benzoimidazol-2-yl)-ethyl]-amide

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

EU-0056184 [DBID]
MLS000086643 [DBID]
MLS000101394 [DBID]
SMR000016085 [DBID]
ZINC02601769 [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: 591.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.7±24.6 °C
Index of Refraction: 1.630
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 839.87
ACD/KOC (pH 5.5): 3341.16
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2024.55
ACD/KOC (pH 7.4): 8054.09
Polar Surface Area: 75 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 284.0±7.0 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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-010 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):  0.3923
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9582
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7889
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7920 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.02E+004
      Log Koc:  4.604 

 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 = 3.132 (BCF = 1355)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.452E+008  hours   (3.522E+007 days)
    Half-Life from Model Lake : 9.221E+009  hours   (3.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0211          2.24         1000       
   Water     9.28            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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