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ChemSpider 2D Image | 8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine | C8H8FNO

8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine

  • Molecular FormulaC8H8FNO
  • Average mass153.154 Da
  • Monoisotopic mass153.058990 Da
  • ChemSpider ID17365050

More details:






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

2H-1,4-Benzoxazine, 8-fluoro-3,4-dihydro- [ACD/Index Name]
8-Fluor-3,4-dihydro-2H-1,4-benzoxazin [German] [ACD/IUPAC Name]
8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine [ACD/IUPAC Name]
8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine [French] [ACD/IUPAC Name]
898832-40-1 [RN]
8-fluoro-3 4-dihydro-2h-1 4-benzoxazine
8-Fluoro-3,4,-dihydro-2H-benzo[1,4]oxazinehydrochloride
8-Fluoro-3,4-dihydro-2H-benzo[1,4]oxazin
8-Fluoro-3,4-dihydro-2H-benzo[1,4]oxazine
8-FLUORO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE HYDROCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06073]
    • Safety:

      20/21/22 Novochemy [NC-06073]
      20/21/36/37/39 Novochemy [NC-06073]
      GHS07; GHS09 Novochemy [NC-06073]
      H332; H403 Novochemy [NC-06073]
      P309+P311; P211; P242 Novochemy [NC-06073]
      Warning Novochemy [NC-06073]
      Xn Novochemy [NC-06073]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 237.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 97.6±27.3 °C
Index of Refraction: 1.520
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: 2.08
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.24
ACD/KOC (pH 5.5): 434.83
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.72
ACD/KOC (pH 7.4): 440.94
Polar Surface Area: 21 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 127.5±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0441  (Modified Grain method)
    Subcooled liquid VP: 0.0653 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):  2.956e+005
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6989e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -4.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4811
   Biowin2 (Non-Linear Model)     :   0.1846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3667
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2955
 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):  8.71 Pa (0.0653 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-007 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-005 
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  7.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8870 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.6
      Log Koc:  1.753 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      399.4  hours   (16.64 days)
    Half-Life from Model Lake :       4461  hours   (185.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           1.34         1000       
   Water     47.2            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 337 hr




                    

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