ChemSpider 2D Image | N-(3-Bromo-5-fluorobenzyl)-2-(1-piperazinyl)-2-indanecarboxamide | C21H23BrFN3O

N-(3-Bromo-5-fluorobenzyl)-2-(1-piperazinyl)-2-indanecarboxamide

  • Molecular FormulaC21H23BrFN3O
  • Average mass432.329 Da
  • Monoisotopic mass431.100861 Da
  • ChemSpider ID10123703

More details:

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

1H-Indene-2-carboxamide, N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-2-(1-piperazinyl)- [ACD/Index Name]
N-(3-Brom-5-fluorbenzyl)-2-(1-piperazinyl)-2-indancarboxamid [German] [ACD/IUPAC Name]
N-(3-Bromo-5-fluorobenzyl)-2-(1-piperazinyl)-2-indanecarboxamide [ACD/IUPAC Name]
N-(3-Bromo-5-fluorobenzyl)-2-(1-pipérazinyl)-2-indanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 19.13
Polar Surface Area: 44 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 305.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.608
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2016.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0544  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3626
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  3.8E+005 
   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 = 195.4514 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 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    :  1.033E+006
      Log Koc:  6.014 

 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 = 2.075 (BCF = 119)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+013  hours   (8.064E+011 days)
    Half-Life from Model Lake : 2.111E+014  hours   (8.797E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       9.18e-008       1.31         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement