ChemSpider 2D Image | benzoxazin | C8H7NO

benzoxazin

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID10607546

More details:

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

2H-1,2-Benzoxazin [German] [ACD/IUPAC Name]
2H-1,2-Benzoxazine [ACD/Index Name] [ACD/IUPAC Name]
2H-1,2-Benzoxazine [French] [ACD/Index Name] [ACD/IUPAC Name]
benzoxazin
Benzoxazine
"2H-1,2-BENZOXAZINE"
24973-87-3 [RN]
254-18-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 207.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 73.2±17.6 °C
Index of Refraction: 1.572
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.03
ACD/KOC (pH 5.5): 194.04
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.03
ACD/KOC (pH 7.4): 194.04
Polar Surface Area: 21 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 116.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0263  (Modified Grain method)
    Subcooled liquid VP: 0.0445 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):  7440
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -4.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.7536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.3142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 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):  5.93 Pa (0.0445 mm Hg)
  Log Koa (Koawin est  ): 5.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-007 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0572 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 0.273 (BCF = 1.876)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1057  hours   (44.03 days)
    Half-Life from Model Lake : 1.163E+004  hours   (484.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.254           1.88         1000       
   Water     41.5            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 365 hr

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