ChemSpider 2D Image | 3,4-Dihydro-2H-1,4-benzoxazine | C8H9NO

3,4-Dihydro-2H-1,4-benzoxazine

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID508571

More details:






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

2H-1,4-Benzoxazine, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-1,4-benzoxazin [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-1,4-benzoxazine [ACD/IUPAC Name]
3,4-Dihydro-2H-1,4-benzoxazine [French] [ACD/IUPAC Name]
2,3-dihydro-1,4-benzoxazine
2H,3H,4H-benzo[e]1,4-oxazaperhydroine
3,4-Dihydro-2H-1,4-benzoxazine hydrochloride
3,4-Dihydro-2H-benzo[1,4]oxazine
3,4-dihydro-2H-benzo[b][1,4]oxazine
5735-53-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04051098 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 91.0±11.2 °C
Index of Refraction: 1.541
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.79
ACD/KOC (pH 5.5): 278.40
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.18
ACD/KOC (pH 7.4): 298.88
Polar Surface Area: 21 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 123.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0305  (Modified Grain method)
    Subcooled liquid VP: 0.0502 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):  3832
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5860.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.8070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.4191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  6.69 Pa (0.0502 mm Hg)
  Log Koa (Koawin est  ): 6.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-007 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-005 
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3090 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.47
      Log Koc:  1.720 

 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 = 0.526 (BCF = 3.355)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6246  hours   (260.3 days)
    Half-Life from Model Lake : 6.824E+004  hours   (2843 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           3.45         1000       
   Water     38.3            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 744 hr




                    

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