ChemSpider 2D Image | 2-[4-(Methylsulfinyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole | C18H17N3OS

2-[4-(Methylsulfinyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

  • Molecular FormulaC18H17N3OS
  • Average mass323.412 Da
  • Monoisotopic mass323.109222 Da
  • ChemSpider ID114849

More details:

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

122454-69-7 [RN]
2-[4-(Methylsulfinyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2-[4-(Methylsulfinyl)phenyl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [ACD/IUPAC Name]
2-[4-(Méthylsulfinyl)phényl]-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [French] [ACD/IUPAC Name]
5H-Pyrrolo(1,2-a)imidazole, 6,7-dihydro-2-(4-(methylsulfinyl)phenyl)-3-(4-pyridinyl)-
5H-Pyrrolo[1,2-a]imidazole, 6,7-dihydro-2-[4-(methylsulfinyl)phenyl]-3-(4-pyridinyl)- [ACD/Index Name]
2-(4-Methylsulfoxyphenyl)-3-(4-pyridyl)-6,7-dihydro[5H]-pyrrolo[1,2-a]imidazole
6,7-Dihydro-2-(4-(methylsulfinyl)phenyl)-3-(4-pyridyl)-5(1H)-pyrrolo(1,2-a)imidazole
6,7-DIHYDRO-2-(4-(METHYLSULFINYL)PHENYL)-3-(PYRIDIN-4-YL)-5-1H-PYRROLO[1,2-A]IMIDAZOLE
SK&F 105809
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Skf-105809 [DBID]
XNV1W9HM0O [DBID]
AIDS059273 [DBID]
AIDS-059273 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 297.2±28.7 °C
Index of Refraction: 1.725
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 20.47
ACD/KOC (pH 5.5): 289.47
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.74
ACD/KOC (pH 7.4): 335.63
Polar Surface Area: 67 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 236.8±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  95.48
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9528.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4937
   Biowin2 (Non-Linear Model)     :   0.0663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.2939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2336
   Biowin6 (MITI Non-Linear Model):   0.0026
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  1.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8026 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.413E+004
      Log Koc:  4.733 

 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 = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+012  hours   (5.977E+010 days)
    Half-Life from Model Lake : 1.565E+013  hours   (6.52E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       4.64e-006       2.55         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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