ChemSpider 2D Image | 4-Methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluoromethyl)-4H-furo[3,2-b]indole-2-carboxamide | C21H24F3N3O2

4-Methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluoromethyl)-4H-furo[3,2-b]indole-2-carboxamide

  • Molecular FormulaC21H24F3N3O2
  • Average mass407.429 Da
  • Monoisotopic mass407.182068 Da
  • ChemSpider ID145675

More details:

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

4H-Furo[3,2-b]indole-2-carboxamide, 4-methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluoromethyl)- [ACD/Index Name]
4-Methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluormethyl)-4H-furo[3,2-b]indol-2-carboxamid [German] [ACD/IUPAC Name]
4-Methyl-N-[3-(1-piperidinyl)propyl]-6-(trifluoromethyl)-4H-furo[3,2-b]indole-2-carboxamide [ACD/IUPAC Name]
4-Méthyl-N-[3-(1-pipéridinyl)propyl]-6-(trifluorométhyl)-4H-furo[3,2-b]indole-2-carboxamide [French] [ACD/IUPAC Name]
4H-Furo(3,2-b)indole-2-carboxamide, 4-methyl-N-(3-piperidinopropyl)-6-(trifluoromethyl)-
4-Methyl-N-(3-piperidinopropyl)-6-(trifluoromethyl)-4H-furo(3,2-b)indole-2-carboxamide
4-methyl-n-[3-(piperidin-1-yl)propyl]-6-(trifluoromethyl)-4h-furo[3,2-b]indole-2-carboxamide
73356-67-9 [RN]
N-(3-Piperidinopropyl)-4-methyl-6-trifluoromethylfuro(3,2-b)indole-2-carboxamide

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

BRN 5647884 [DBID]
FI 302 [DBID]
FI-302 [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: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.15
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 5.62
ACD/KOC (pH 7.4): 31.34
Polar Surface Area: 50 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 299.7±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.02408
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0380
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4768  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7900
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  1.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5234 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+006
      Log Koc:  6.287 

 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 = 2.860 (BCF = 724.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.091E+010  hours   (3.788E+009 days)
    Half-Life from Model Lake : 9.917E+011  hours   (4.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       8.52e-006       5.64         1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement