ChemSpider 2D Image | 2-Phenyl-4H-naphth[2,3-d][1,3]oxazin-4-one | C18H11NO2

2-Phenyl-4H-naphth[2,3-d][1,3]oxazin-4-one

  • Molecular FormulaC18H11NO2
  • Average mass273.285 Da
  • Monoisotopic mass273.078979 Da
  • ChemSpider ID757381

More details:

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

18600-63-0 [RN]
2-Phenyl-4H-naphth[2,3-d][1,3]oxazin-4-one
2-Phenyl-4H-naphtho[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-Phenyl-4H-naphtho[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-Phényl-4H-naphto[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
4H-Naphth[2,3-d][1,3]oxazin-4-one, 2-phenyl- [ACD/Index Name]
2-PHENYLNAPHTHO[2,3-D][1,3]OXAZIN-4-ONE
5471-95-4 [RN]

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

ZINC00431714 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 206.3±14.0 °C
Index of Refraction: 1.666
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1153.05
ACD/KOC (pH 5.5): 5410.90
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1153.05
ACD/KOC (pH 7.4): 5410.91
Polar Surface Area: 39 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 216.8±7.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  31.22
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9197
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7574  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3332
   Biowin6 (MITI Non-Linear Model):   0.1685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1764
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 9.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  0.000484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.0373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4221 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.257E+004
      Log Koc:  4.796 

 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 = 1.778 (BCF = 60.01)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.699E+004  hours   (1958 days)
    Half-Life from Model Lake : 5.127E+005  hours   (2.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.536           16.6         1000       
   Water     19.7            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.501           3.24e+003    0          
     Persistence Time: 618 hr

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