ChemSpider 2D Image | 6-{4-[5-(2,6-Difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl}-N,N-dipropylnicotinamide | C28H29F2N3O

6-{4-[5-(2,6-Difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl}-N,N-dipropylnicotinamide

  • Molecular FormulaC28H29F2N3O
  • Average mass461.546 Da
  • Monoisotopic mass461.227875 Da
  • ChemSpider ID8451894

More details:

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

3-Pyridinecarboxamide, 6-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N,N-dipropyl- [ACD/Index Name]
6-{4-[5-(2,6-Difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl}-N,N-dipropylnicotinamide [ACD/IUPAC Name]
6-{4-[5-(2,6-Difluorophényl)-3,4-dihydro-2H-pyrrol-2-yl]phényl}-N,N-dipropylnicotinamide [French] [ACD/IUPAC Name]
6-{4-[5-(2,6-Difluorphenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl}-N,N-dipropylnicotinamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 131.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3612.90
ACD/KOC (pH 5.5): 10862.52
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5486.13
ACD/KOC (pH 7.4): 16494.55
Polar Surface Area: 46 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 390.4±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  0.0003043
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0366
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2227
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3072
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  1.63E+007 
   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 =  38.7209 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.003E+007
      Log Koc:  7.954 

 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 = 3.785 (BCF = 6099)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.077E+010  hours   (2.532E+009 days)
    Half-Life from Model Lake : 6.629E+011  hours   (2.762E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       9e-005          6.63         1000       
   Water     0.599           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

Click to predict properties on the Chemicalize site


Advertisement