ChemSpider 2D Image | 6-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one | C9H10N2O2

6-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID4984196

More details:

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

105807-80-5 [RN]
2H-1,4-Benzoxazin-3(4H)-one, 6-amino-2-methyl- [ACD/Index Name]
6-amino-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
6-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-Amino-2-méthyl-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-amino-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
[105807-80-5] [RN]
662237-04-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01834022 [DBID]
BAS 01042663 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.7±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 49.59
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.76
    Polar Surface Area: 64 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 142.1±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.83E-005 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):  1.85e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5396.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -10.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.2001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1580
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.0553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4059 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.78
      Log Koc:  1.670 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+009  hours   (8.081E+007 days)
    Half-Life from Model Lake : 2.116E+010  hours   (8.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.77e-006       1.23         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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