Found 272 results

Search term: MF = 'C_{19}H_{12}N_{2}O_{3}'
ChemSpider 2D Image | 5-[(2-Furylmethyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one | C19H12N2O3

5-[(2-Furylmethyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one

  • Molecular FormulaC19H12N2O3
  • Average mass316.310 Da
  • Monoisotopic mass316.084778 Da
  • ChemSpider ID573373

More details:

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

5-[(2-Furylmethyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-[(2-Furylmethyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-[(2-Furylméthyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
6H-Anthra[1,9-cd]isoxazol-6-one, 5-[(2-furanylmethyl)amino]- [ACD/Index Name]
375840-21-4 [RN]
5-((furan-2-ylmethyl)amino)-6H-anthra[1,9-cd]isoxazol-6-one
5-[(furan-2-ylmethyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one
5-[(Furan-2-ylmethyl)-amino]-anthra[1,9-cd]isoxazol-6-one
cid_659413

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

MLS000080234 [DBID]
SMR000040438 [DBID]
ZINC00507877 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±28.7 °C
    Index of Refraction: 1.747
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 68 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 217.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.28E-008 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):  0.06278
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2506
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6998
 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):  8.37E-006 Pa (6.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6190 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.466E+005
      Log Koc:  5.540 

 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 = 2.144 (BCF = 139.2)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+010  hours   (1.299E+009 days)
    Half-Life from Model Lake : 3.401E+011  hours   (1.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       4.37e-006       1.72         1000       
   Water     9.1             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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