ChemSpider 2D Image | Benzyl 2,3-dimethoxy-5-oxo-5,6-dihydroquinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-7-carboxylate | C27H20N4O5

Benzyl 2,3-dimethoxy-5-oxo-5,6-dihydroquinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-7-carboxylate

  • Molecular FormulaC27H20N4O5
  • Average mass480.471 Da
  • Monoisotopic mass480.143372 Da
  • ChemSpider ID20521917

More details:

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

2,3-Diméthoxy-5-oxo-5,6-dihydroquinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-7-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2,3-dimethoxy-5-oxo-5,6-dihydroquinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-7-carboxylate [ACD/IUPAC Name]
Benzyl-2,3-dimethoxy-5-oxo-5,6-dihydrochinoxalino[2',3':4,5]pyrrolo[1,2-a]chinazolin-7-carboxylat [German] [ACD/IUPAC Name]
Quinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-7-carboxylic acid, 5,6-dihydro-2,3-dimethoxy-5-oxo-, phenylmethyl ester [ACD/Index Name]
2,3-Dimethoxy-5-oxo-5,6-dihydro-6,8,13,13b-tetraaza-dibenzo[b,g]fluorene-7-carboxylic acid benzyl ester
phenylmethyl 2,3-dimethoxy-5-oxo-6,14-dihydroquinazolino[1',2'-2,1]pyrrolo[4,5-b]quinoxaline-7-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4427.07
ACD/KOC (pH 5.5): 14173.63
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4421.83
ACD/KOC (pH 7.4): 14156.83
Polar Surface Area: 105 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 332.8±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-017  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.176
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.154E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -22.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2950
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1291  (months      )
   Biowin4 (Primary Survey Model) :   3.7480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2019
 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):  5.73E-012 Pa (4.3E-014 mm Hg)
  Log Koa (Koawin est  ): 25.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+005 
       Octanol/air (Koa) model:  2.21E+013 
   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 =  57.1898 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 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    :  1.633E+005
      Log Koc:  5.213 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.666 (BCF = 46.36)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+021  hours   (1.676E+020 days)
    Half-Life from Model Lake : 4.389E+022  hours   (1.829E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       8.38e-011       4.49         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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