ChemSpider 2D Image | Ellsyl | C13H14N2S

Ellsyl

  • Molecular FormulaC13H14N2S
  • Average mass230.329 Da
  • Monoisotopic mass230.087769 Da
  • ChemSpider ID26683

More details:






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

17692-22-7 [RN]
1H-Imidazole, 4,5-dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]- [ACD/Index Name]
2-[(2-Methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(2-Methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(2-Méthyl-1-benzothiophén-3-yl)méthyl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-[(2-Methylbenzo[b]thien-3-yl)methyl]-2-imidazoline
225-811-9 [EINECS]
2-Methyl-3-(D2 -imidazolinylmethyl)benzo[b]thiophene
4,5-Dihydro-2-[(2-methylbenzo[b]thien-3-yl)methyl]-1H-imidazole
Ellsyl
More...

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

H 1032 [DBID]
Lopac-B-4555 [DBID]
NCGC00015152-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.5±25.4 °C
Index of Refraction: 1.690
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 32.01
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 33.90
Polar Surface Area: 53 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 179.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  14.58
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7472
   Biowin2 (Non-Linear Model)     :   0.7093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2792
 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):  8E-005 Pa (6E-007 mm Hg)
  Log Koa (Koawin est  ): 10.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.546 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2351 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.512E+004
      Log Koc:  4.546 

 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 = 2.291 (BCF = 195.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.933E+005  hours   (1.222E+004 days)
    Half-Life from Model Lake : 3.199E+006  hours   (1.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0313          1.55         1000       
   Water     14              900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form