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Search term: KBHMPAXRTWKCOT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | {[7-(4-Butylphenyl)-6-fluoro-5,10-dihydroindeno[1,2-b]indol-2-yl]amino}(oxo)acetic acid | C27H23FN2O3

{[7-(4-Butylphenyl)-6-fluoro-5,10-dihydroindeno[1,2-b]indol-2-yl]amino}(oxo)acetic acid

  • Molecular FormulaC27H23FN2O3
  • Average mass442.482 Da
  • Monoisotopic mass442.169281 Da
  • ChemSpider ID13175376

More details:

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

{[7-(4-Butylphenyl)-6-fluor-5,10-dihydroindeno[1,2-b]indol-2-yl]amino}(oxo)essigsäure [German] [ACD/IUPAC Name]
{[7-(4-Butylphenyl)-6-fluoro-5,10-dihydroindeno[1,2-b]indol-2-yl]amino}(oxo)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[7-(4-butylphenyl)-6-fluoro-5,10-dihydroindeno[1,2-b]indol-2-yl]amino]-2-oxo- [ACD/Index Name]
Acide {[7-(4-butylphényl)-6-fluoro-5,10-dihydroindéno[1,2-b]indol-2-yl]amino}(oxo)acétique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498173/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 9.09
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 82 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 323.8±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-017  (Modified Grain method)
    Subcooled liquid VP: 6.79E-014 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):  0.0007012
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -16.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2275
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2173
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9928
 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):  9.05E-012 Pa (6.79E-014 mm Hg)
  Log Koa (Koawin est  ): 23.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+005 
       Octanol/air (Koa) model:  2.7E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.7708 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.138 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+005
      Log Koc:  5.380 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+015  hours   (1.599E+014 days)
    Half-Life from Model Lake : 4.186E+016  hours   (1.744E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       3.98e-005       0.905        1000       
   Water     2.82            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 3.54e+003 hr

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