Found 569 results

Search term: MF = 'C_{15}H_{9}NO_{3}'
ChemSpider 2D Image | 5-Methoxy-anthra[1,9-cd]isoxazol-6-one | C15H9NO3

5-Methoxy-anthra[1,9-cd]isoxazol-6-one

  • Molecular FormulaC15H9NO3
  • Average mass251.237 Da
  • Monoisotopic mass251.058243 Da
  • ChemSpider ID677434

More details:

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

5-Methoxy-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-Methoxy-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-Méthoxy-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
5-Methoxy-anthra[1,9-cd]isoxazol-6-one
6H-Anthra[1,9-cd]isoxazol-6-one, 5-methoxy- [ACD/Index Name]
5-methoxy-6H-anthra[1,9-cd]isoxazol-6-one
85192-90-1 [RN]
c15h9no3
cid_774975

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

BAS 01121563 [DBID]
BIM-0020896.P001 [DBID]
CBMicro_020858 [DBID]
MLS000106874 [DBID]
SMR000111250 [DBID]
ZINC00262414 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.8±25.4 °C
    Index of Refraction: 1.696
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.21
    ACD/KOC (pH 5.5): 907.72
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.21
    ACD/KOC (pH 7.4): 907.72
    Polar Surface Area: 52 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 179.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-006 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):  2.455
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7667
   Biowin2 (Non-Linear Model)     :   0.7749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.1381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0299
 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):  0.000561 Pa (4.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1136 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4812
      Log Koc:  3.682 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+007  hours   (1.224E+006 days)
    Half-Life from Model Lake : 3.204E+008  hours   (1.335E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000294        11.1         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.617           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement