ChemSpider 2D Image | Trimethyl 8H-[1,3]oxazolo[5,4-h]pyrrolo[2,3-f]quinoline-5,7,9-tricarboxylate | C18H13N3O7

Trimethyl 8H-[1,3]oxazolo[5,4-h]pyrrolo[2,3-f]quinoline-5,7,9-tricarboxylate

  • Molecular FormulaC18H13N3O7
  • Average mass383.312 Da
  • Monoisotopic mass383.075348 Da
  • ChemSpider ID4590895

More details:

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

8H-[1,3]Oxazolo[5,4-h]pyrrolo[2,3-f]quinoléine-5,7,9-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
8H-Oxazolo[5,4-h]pyrrolo[2,3-f]quinoline-5,7,9-tricarboxylic acid, trimethyl ester [ACD/Index Name]
Trimethyl 8H-[1,3]oxazolo[5,4-h]pyrrolo[2,3-f]quinoline-5,7,9-tricarboxylate [ACD/IUPAC Name]
Trimethyl-8H-[1,3]oxazolo[5,4-h]pyrrolo[2,3-f]chinolin-5,7,9-tricarboxylat [German] [ACD/IUPAC Name]
144219-07-8 [RN]
Opq trimethyl ester
Opq-tme
Oxazopyrroloquinoline trimethyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.5±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.34
ACD/KOC (pH 5.5): 550.43
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.61
ACD/KOC (pH 7.4): 541.97
Polar Surface Area: 134 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 253.0±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  33.77
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -18.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4308
   Biowin2 (Non-Linear Model)     :   0.4143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9756  (months      )
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.3199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8266
 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):  5.25E-007 Pa (3.94E-009 mm Hg)
  Log Koa (Koawin est  ): 19.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71 
       Octanol/air (Koa) model:  2.05E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1832 E-12 cm3/molecule-sec
      Half-Life =     9.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+005
      Log Koc:  5.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.890  days   
  Kb Half-Life at pH 7:       1.831  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.163 (BCF = 1.454)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+017  hours   (1.236E+016 days)
    Half-Life from Model Lake : 3.235E+018  hours   (1.348E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.36e-011       217          1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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