ChemSpider 2D Image | 1-[(4-Phenyl-1H-pyrrol-3-yl)(2-thienyl)methyl]-1H-imidazole | C18H15N3S

1-[(4-Phenyl-1H-pyrrol-3-yl)(2-thienyl)methyl]-1H-imidazole

  • Molecular FormulaC18H15N3S
  • Average mass305.397 Da
  • Monoisotopic mass305.098663 Da
  • ChemSpider ID167047

More details:






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

1-[(4-Phenyl-1H-pyrrol-3-yl)(2-thienyl)methyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[(4-Phenyl-1H-pyrrol-3-yl)(2-thienyl)methyl]-1H-imidazole [ACD/IUPAC Name]
1-[(4-Phényl-1H-pyrrol-3-yl)(2-thiényl)méthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[(4-phenyl-1H-pyrrol-3-yl)-2-thienylmethyl]- [ACD/Index Name]
150358-94-4 [RN]
18015-04-8 [RN]
1H-Imidazole,1-[(4-phenyl-1H-pyrrol-3-yl)-2-thienylmethyl]-
2-thienyl-1H-imidazol-1-yl-4-phenyl-1H-pyrrol-3-ylmethane
2-Tiypm
Imidazole der.

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

AIDS027863 [DBID]
AIDS-027863 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 287.7±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 25.27
ACD/KOC (pH 5.5): 175.13
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 256.96
ACD/KOC (pH 7.4): 1781.06
Polar Surface Area: 62 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 243.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.926
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.6156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1532
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  4.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.961E+005
      Log Koc:  5.471 

 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 = 2.702 (BCF = 503.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+007  hours   (1.162E+006 days)
    Half-Life from Model Lake : 3.041E+008  hours   (1.267E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0161          1.27         1000       
   Water     11.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  7.44            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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