ChemSpider 2D Image | CP-615,003 | C20H24FN3O3

CP-615,003

  • Molecular FormulaC20H24FN3O3
  • Average mass373.421 Da
  • Monoisotopic mass373.180176 Da
  • ChemSpider ID7996623

More details:

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

(N-(3-fluoro-4-(2-(propylamino)ethoxy)phenyl)-4,5,6,7-tetrahydro-4-oxo-1H-indole-3-carboxamide)
1H-Indole-3-carboxamide, N-[3-fluoro-4-[2-(propylamino)ethoxy]phenyl]-4,5,6,7-tetrahydro-4-oxo- [ACD/Index Name]
329016-45-7 [RN]
CP-615,003 [Wiki]
Cp-615003
N-(3-fluoro-4-(2-(propylamino)ethoxy)phenyl)-4,5,6,7-tetrahydro-4-oxo-1H-indole-3-carboxamide
N-[3-Fluoro-4-[2-(propylamino)ethoxy]phenyl]-4,5,6,7-tetrahydro-4-oxo-1H-indole-3-carboxamide
N-{3-Fluor-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-carboxamid [German] [ACD/IUPAC Name]
N-{3-Fluoro-4-[2-(propylamino)ethoxy]phenyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide [ACD/IUPAC Name]
N-{3-Fluoro-4-[2-(propylamino)éthoxy]phényl}-4-oxo-4,5,6,7-tétrahydro-1H-indole-3-carboxamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F8CYO0R7I1 [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: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 12.74
Polar Surface Area: 83 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 293.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  13.72
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.347E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -17.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3172
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7818  (months      )
   Biowin4 (Primary Survey Model) :   3.5575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4875
 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):  7.97E-008 Pa (5.98E-010 mm Hg)
  Log Koa (Koawin est  ): 20.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  5.92E+007 
   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 = 183.8476 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2957
      Log Koc:  3.471 

 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 = 0.725 (BCF = 5.311)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+016  hours   (5.339E+014 days)
    Half-Life from Model Lake : 1.398E+017  hours   (5.824E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.09e-009       1.4          1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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