ChemSpider 2D Image | 1-Ethyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amine | C14H15N3S

1-Ethyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC14H15N3S
  • Average mass257.354 Da
  • Monoisotopic mass257.098663 Da
  • ChemSpider ID654999

More details:

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

1-Ethyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-Ethyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-Éthyl-N-(2-thiénylméthyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 1-ethyl-N-(2-thienylmethyl)- [ACD/Index Name]
(1-Ethyl-1H-benzoimidazol-2-yl)-thiophen-2-ylmethyl-amine
1-ethyl-N-(thiophen-2-ylmethyl)-1H-benzimidazol-2-amine
1-ethyl-N-(thiophen-2-ylmethyl)benzimidazol-2-amine
325823-28-7 [RN]
LCRDMJORNGCEFL-UHFFFAOYSA-N

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

AE-848/36959506 [DBID]
BAS 00619400 [DBID]
Enamine_000642 [DBID]
MLS000061681 [DBID]
SMR000070016 [DBID]
ZINC00196192 [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: 439.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.4±29.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 77.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 33.43
    ACD/KOC (pH 5.5): 208.05
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 370.22
    ACD/KOC (pH 7.4): 2303.73
    Polar Surface Area: 58 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 206.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.39E-007 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):  15.17
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.331E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3913
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1595
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1707
 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):  0.000112 Pa (8.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.0834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.4681 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.806E+004
      Log Koc:  4.257 

 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 = 2.142 (BCF = 138.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+006  hours   (1.109E+005 days)
    Half-Life from Model Lake : 2.903E+007  hours   (1.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00529         1.1          1000       
   Water     12              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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