ChemSpider 2D Image | 2-[3-(2-Fluorobenzoyl)-1H-indol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide | C22H21FN2O3

2-[3-(2-Fluorobenzoyl)-1H-indol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC22H21FN2O3
  • Average mass380.412 Da
  • Monoisotopic mass380.153625 Da
  • ChemSpider ID2235616

More details:

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

1H-Indole-1-acetamide, 3-(2-fluorobenzoyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-[3-(2-Fluorbenzoyl)-1H-indol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(2-Fluorobenzoyl)-1H-indol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[3-(2-Fluorobenzoyl)-1H-indol-1-yl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[3-(2-Fluoro-benzoyl)-indol-1-yl]-N-(tetrahydro-furan-2-ylmethyl)-acetamide
2-[3-(2-FLUOROBENZOYL)-1H-INDOL-1-YL]-N-[(OXOLAN-2-YL)METHYL]ACETAMIDE
2-[3-(2-FLUOROBENZOYL)INDOL-1-YL]-N-(OXOLAN-2-YLMETHYL)ACETAMIDE
2-{3-[(2-fluorophenyl)carbonyl]-1H-indol-1-yl}-N-(tetrahydrofuran-2-ylmethyl)acetamide

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

BAS 09623575 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.8±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.47
ACD/KOC (pH 5.5): 875.16
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.47
ACD/KOC (pH 7.4): 875.16
Polar Surface Area: 60 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 292.0±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-012  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  3.616
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.136E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -15.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3739
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8662  (months      )
   Biowin4 (Primary Survey Model) :   3.4858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0880
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5084
 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):  1.06E-007 Pa (7.98E-010 mm Hg)
  Log Koa (Koawin est  ): 19.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  5.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9432 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  2.653E+004
      Log Koc:  4.424 

 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 = 1.209 (BCF = 16.17)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+014  hours   (1.181E+013 days)
    Half-Life from Model Lake : 3.091E+015  hours   (1.288E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       3.45e-008       1.48         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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