ChemSpider 2D Image | 8-Fluoro-3-(3-methoxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C14H14FN3O2

8-Fluoro-3-(3-methoxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC14H14FN3O2
  • Average mass275.278 Da
  • Monoisotopic mass275.106995 Da
  • ChemSpider ID1472249

More details:

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

4H-Pyrimido[5,4-b]indol-4-one, 8-fluoro-3,5-dihydro-3-(3-methoxypropyl)- [ACD/Index Name]
8-Fluor-3-(3-methoxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
8-Fluoro-3-(3-methoxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
8-Fluoro-3-(3-méthoxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
374916-05-9 [RN]
6-Fluoro-2-(3-methoxy-propyl)-2,9-dihydro-2,4,9-triaza-fluoren-1-one
8-fluoro-3-(3-methoxypropyl)-5H-pyrimido[5,4-b]indol-4-one

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

ZINC02294004 [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: 489.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.9±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 71.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.99
    ACD/KOC (pH 5.5): 205.93
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.99
    ACD/KOC (pH 7.4): 205.94
    Polar Surface Area: 58 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 198.5±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  938.9
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4402e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.3709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2516
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0055
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5999 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.134000 E-17 cm3/molecule-sec
      Half-Life =     1.011 Days (at 7E11 mol/cm3)
      Half-Life =     24.254 Hrs
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.2
      Log Koc:  2.776 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+009  hours   (1.197E+008 days)
    Half-Life from Model Lake : 3.135E+010  hours   (1.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.76e-006       2.33         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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