ChemSpider 2D Image | R-130823 | C28H26FN3

R-130823

  • Molecular FormulaC28H26FN3
  • Average mass423.525 Da
  • Monoisotopic mass423.211090 Da
  • ChemSpider ID8085850

More details:

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

2-(4-fluorophenyl)-4-(1-phenethyl-1,2,3,6-tetrahydropyridin-4-yl)-3-(pyridin-4-yl)-1H-pyrrole
321344-32-5 [RN]
4-{2-(4-Fluorophenyl)-4-[1-(2-phenylethyl)-1,2,3,6-tetrahydro-4-pyridinyl]-1H-pyrrol-3-yl}pyridine [ACD/IUPAC Name]
4-{2-(4-Fluorophényl)-4-[1-(2-phényléthyl)-1,2,3,6-tétrahydro-4-pyridinyl]-1H-pyrrol-3-yl}pyridine [French] [ACD/IUPAC Name]
4-{2-(4-Fluorphenyl)-4-[1-(2-phenylethyl)-1,2,3,6-tetrahydro-4-pyridinyl]-1H-pyrrol-3-yl}pyridin [German] [ACD/IUPAC Name]
L2387U4N8Y
Pyridine, 4-[5-(4-fluorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-1,2,3,6-tetrahydro-1-(2-phenylethyl)- [ACD/Index Name]
R-130823
4-[2-(4-fluorophenyl)-4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine
PYRIDINE,4-[5-(4-FLUOROPHENYL)-4-(4-PYRIDINYL)-1H-PYRROL-3-YL]-1,2,3,6-TETRAHYDRO-1-(2-PHENYLETHYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 594.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 126.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 15.79
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 375.79
ACD/KOC (pH 7.4): 1008.22
Polar Surface Area: 32 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 357.6±3.0 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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-010 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):  0.08399
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4411
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4747
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2449
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 19.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  5.57E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9931 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.356E+008
      Log Koc:  8.639 

 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 = 4.190 (BCF = 1.548e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+011  hours   (2.083E+010 days)
    Half-Life from Model Lake : 5.454E+012  hours   (2.273E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       2.02e-005       0.241        1000       
   Water     0.894           4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  42.7            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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