ChemSpider 2D Image | AURORA 15994 | C19H15NO3

AURORA 15994

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID603881

More details:

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

3-(1H-Naphtho[1,2-e][1,3]oxazin-2(3H)-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(1H-Naphtho[1,2-e][1,3]oxazin-2(3H)-yl)benzoic acid [ACD/IUPAC Name]
369394-54-7 [RN]
Acide 3-(1H-naphto[1,2-e][1,3]oxazin-2(3H)-yl)benzoïque [French] [ACD/IUPAC Name]
AURORA 15994
Benzoic acid, 3-(1H-naphth[1,2-e][1,3]oxazin-2(3H)-yl)- [ACD/Index Name]
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoic acid
3-(1H,3H-naphtho[1,2-e]1,3-oxazin-2-yl)benzoic acid
3-{1H,2H,3H-naphtho[1,2-e][1,3]oxazin-2-yl}benzoic acid
MFCD02323083

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.2±30.1 °C
    Index of Refraction: 1.696
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 51.49
    ACD/KOC (pH 5.5): 277.99
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 6.43
    Polar Surface Area: 50 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 229.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.86E-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):  1.191
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7057
   Biowin2 (Non-Linear Model)     :   0.7541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.1143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8768
 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):  1.05E-005 Pa (7.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  51.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.2526 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1478
      Log Koc:  3.170 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+008  hours   (7.998E+006 days)
    Half-Life from Model Lake : 2.094E+009  hours   (8.725E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000568        1.18         1000       
   Water     9.59            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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