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ChemSpider 2D Image | Methyl 6-oxo-6H-anthra[1,9-cd][1,2]oxazole-3-carboxylate | C16H9NO4

Methyl 6-oxo-6H-anthra[1,9-cd][1,2]oxazole-3-carboxylate

  • Molecular FormulaC16H9NO4
  • Average mass279.247 Da
  • Monoisotopic mass279.053162 Da
  • ChemSpider ID691073

More details:






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

6H-Anthra[1,9-cd]isoxazole-3-carboxylic acid, 6-oxo-, methyl ester [ACD/Index Name]
6-Oxo-6H-anthra[1,9-cd][1,2]oxazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylic acid methyl ester
Methyl 6-oxo-6H-anthra[1,9-cd][1,2]oxazole-3-carboxylate [ACD/IUPAC Name]
Methyl-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-3-carboxylat [German] [ACD/IUPAC Name]
95310-34-2 [RN]
c16h9no4
methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate

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

BAS 01121518 [DBID]
CDS1_002620 [DBID]
ChemDiv1_018876 [DBID]
DivK1c_003660 [DBID]
ZINC00290535 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 521.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.4±26.8 °C
Index of Refraction: 1.693
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.87
ACD/KOC (pH 5.5): 1018.79
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.87
ACD/KOC (pH 7.4): 1018.79
Polar Surface Area: 69 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 192.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 9.84E-007 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):  2.766
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.1800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0361
 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):  0.000131 Pa (9.84E-007 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9622 E-12 cm3/molecule-sec
      Half-Life =     2.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3168
      Log Koc:  3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.856 (BCF = 7.174)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+008  hours   (1.185E+007 days)
    Half-Life from Model Lake : 3.103E+009  hours   (1.293E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       5.53e-005       51.7         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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