ChemSpider 2D Image | 5-[(2-Aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one | C17H15FN4O

5-[(2-Aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one

  • Molecular FormulaC17H15FN4O
  • Average mass310.326 Da
  • Monoisotopic mass310.122986 Da
  • ChemSpider ID394766

More details:

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

5-[(2-Aminoethyl)amino]-6-fluor-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-on [German] [ACD/IUPAC Name]
5-[(2-Aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one [ACD/IUPAC Name]
5-[(2-Aminoéthyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)benzo[cd]indol-2(1H)-one [French] [ACD/IUPAC Name]
Benz[cd]indol-2(1H)-one, 5-[(2-aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-yl)- [ACD/Index Name]
5BN
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-3-one
trisubstituted naphthostyril analogue 7b

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.747
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.97
Polar Surface Area: 83 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 214.9±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  4168
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6781e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -17.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1176
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1415
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1679
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 18.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  3.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8551 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.779 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.219001 E-17 cm3/molecule-sec
      Half-Life =     0.112 Days (at 7E11 mol/cm3)
      Half-Life =      2.691 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135E+005
      Log Koc:  5.055 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+016  hours   (8.063E+014 days)
    Half-Life from Model Lake : 2.111E+017  hours   (8.796E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.69e-010       0.612        1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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