ChemSpider 2D Image | 2-[2-(4-{[(3-Methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}phenyl)-2-oxoethyl]pentanedioic acid | C27H25N3O6

2-[2-(4-{[(3-Methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}phenyl)-2-oxoethyl]pentanedioic acid

  • Molecular FormulaC27H25N3O6
  • Average mass487.504 Da
  • Monoisotopic mass487.174347 Da
  • ChemSpider ID11468376

More details:

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

2-[2-(4-{[(3-Methyl-1-oxo-1,2-dihydrobenzo[f]chinazolin-9-yl)methyl]amino}phenyl)-2-oxoethyl]pentandisäure [German] [ACD/IUPAC Name]
2-[2-(4-{[(3-Methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}phenyl)-2-oxoethyl]pentanedioic acid [ACD/IUPAC Name]
Acide 2-[2-(4-{[(3-méthyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)méthyl]amino}phényl)-2-oxoéthyl]pentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-[2-[4-[[(1,2-dihydro-3-methyl-1-oxobenzo[f]quinazolin-9-yl)methyl]amino]phenyl]-2-oxoethyl]- [ACD/Index Name]

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: 1.672
Molar Refractivity: 130.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 349.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  846.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-021  (Modified Grain method)
    Subcooled liquid VP: 1.73E-017 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):  1.372
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -25.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6441
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1730
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0616
 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):  2.31E-015 Pa (1.73E-017 mm Hg)
  Log Koa (Koawin est  ): 28.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+009 
       Octanol/air (Koa) model:  1.64E+016 
   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 =  83.7550 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   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    :  3.531E+004
      Log Koc:  4.548 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+024  hours   (7.706E+022 days)
    Half-Life from Model Lake : 2.018E+025  hours   (8.406E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       8.56e-010       3.06         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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