ChemSpider 2D Image | 5H-Pyrrolo(1,2-a)imidazole, 6,7-dihydro-2-(4-(methylthio)phenyl)-3-(4-pyridinyl)- | C18H17N3S

5H-Pyrrolo(1,2-a)imidazole, 6,7-dihydro-2-(4-(methylthio)phenyl)-3-(4-pyridinyl)-

  • Molecular FormulaC18H17N3S
  • Average mass307.413 Da
  • Monoisotopic mass307.114319 Da
  • ChemSpider ID114847

More details:

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

2-[4-(Methylsulfanyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2-[4-(Methylsulfanyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [ACD/IUPAC Name]
2-[4-(Méthylsulfanyl)phényl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2-[4-(methylsulfanyl)phenyl]-3-(pyridin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
5H-Pyrrolo(1,2-a)imidazole, 6,7-dihydro-2-(4-(methylthio)phenyl)-3-(4-pyridinyl)-
5H-Pyrrolo[1,2-a]imidazole, 6,7-dihydro-2-[4-(methylthio)phenyl]-3-(4-pyridinyl)- [ACD/Index Name]
122454-68-6 [RN]
2-(4-Methylsulfanyl-phenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
2-(4-Methylthiophenyl)-3-(4-pyridyl)-6,7-dihydro[5H]-pyrrolo[1,2-a]imidazole
6,7-Dihydro-2-(4-(methylsulfide)phenyl)-3-(4-pyridyl)-5(1H)-pyrrolo(1,2-a)imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS059274 [DBID]
AIDS-059274 [DBID]
SKF-105561 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 262.0±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 294.26
ACD/KOC (pH 5.5): 1690.68
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.15
ACD/KOC (pH 7.4): 3212.64
Polar Surface Area: 56 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 242.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  1.685
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5013
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.3169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1860
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2723
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0589 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.724E+005
      Log Koc:  5.435 

 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 = 2.744 (BCF = 554.1)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.85E+007  hours   (3.687E+006 days)
    Half-Life from Model Lake : 9.654E+008  hours   (4.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00418         5.23         1000       
   Water     7.88            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.25            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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