ChemSpider 2D Image | 2H-1,4-Benzoxazin-3(4H)-one | C8H7NO2

2H-1,4-Benzoxazin-3(4H)-one

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID65595

More details:

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

(2H)-1,4-benzoxazin-3(4H)-one
2H-1,4-Benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-3(4H)-one [ACD/Index Name] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-3(4H)-one [French] [ACD/Index Name] [ACD/IUPAC Name]
2H-benzo[b][1,4]oxazin-3(4H)-one
5466-88-6 [RN]
MFCD00158536 [MDL number]
"2H-1,4-BENZOXAZIN-3-OL"|"2H-1,4-BENZOXAZIN-3-OL"
[(2S)-2-ethylhexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
[5466-88-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

383503_ALDRICH [DBID]
A0794/0037211 [DBID]
AE-473/30224032 [DBID]
CCRIS 4693 [DBID]
NSC 26354 [DBID]
NSC26354 [DBID]
ZINC03883584 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 158.1±24.8 °C
Index of Refraction: 1.563
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 88.99
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 89.00
Polar Surface Area: 38 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 119.8±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  9435
       log Kow used: 1.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7922.9 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0186
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6429
   Biowin6 (MITI Non-Linear Model):   0.7587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0555
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 8.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  8.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.00639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5222 E-12 cm3/molecule-sec
      Half-Life =     0.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.47
      Log Koc:  1.242 

 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 = 0.120 (BCF = 1.317)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+005  hours   (3.472E+004 days)
    Half-Life from Model Lake : 9.091E+006  hours   (3.788E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0189          16.5         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

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