ChemSpider 2D Image | 2H-1,4-Benzoxazine | C8H7NO

2H-1,4-Benzoxazine

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID11267220

More details:






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

2H-1,4-Benzoxazin [German] [ACD/IUPAC Name]
2H-1,4-Benzoxazine [ACD/Index Name] [ACD/IUPAC Name]
2H-1,4-Benzoxazine [French] [ACD/IUPAC Name]
[1,4]benzoxazine
255-03-8 [RN]
Benzoxazine
MFCD03788247

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 262.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 93.8±17.9 °C
Index of Refraction: 1.587
Molar Refractivity: 38.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 144.97
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.24
ACD/KOC (pH 7.4): 157.50
Polar Surface Area: 22 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 115.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0962  (Modified Grain method)
    Subcooled liquid VP: 0.11 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):  5039
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3661.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -2.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5763
   Biowin6 (MITI Non-Linear Model):   0.6438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5518
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 4.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  5.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  4.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3874 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  417.9
      Log Koc:  2.621 

 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 = 0.426 (BCF = 2.666)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.42  hours
    Half-Life from Model Lake :      341.4  hours   (14.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            6.87         1000       
   Water     39.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0917          3.24e+003    0          
     Persistence Time: 331 hr




                    

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