ChemSpider 2D Image | 4-Methoxy-1,2-benzoxazol-3-amine | C8H8N2O2

4-Methoxy-1,2-benzoxazol-3-amine

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID2059973

More details:

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

1,2-Benzisoxazol-3-amine, 4-methoxy- [ACD/Index Name]
177995-40-3 [RN]
4-METHOXY-1,2-BENZISOXAZOL-3-AMINE
4-Methoxy-1,2-benzoxazol-3-amin [German] [ACD/IUPAC Name]
4-Methoxy-1,2-benzoxazol-3-amine [ACD/IUPAC Name]
4-Méthoxy-1,2-benzoxazol-3-amine [French] [ACD/IUPAC Name]
4-methoxybenzo[d]isoxazol-3-amine
MFCD03407354 [MDL number]
[177995-40-3] [RN]
1,2-BENZISOXAZOL-3-AMINE,4-METHOXY-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_004235 [DBID]
SDCCGMLS-0066164.P001 [DBID]
ZINC00161909 [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: 348.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.8±22.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.97
    ACD/KOC (pH 5.5): 109.62
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 109.80
    Polar Surface Area: 61 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 125.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000304  (Modified Grain method)
    Subcooled liquid VP: 0.00154 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):  1.155e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.7347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.1496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3704
 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):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 9.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  0.000393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1197
      Log Koc:  3.078 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.467E+006  hours   (2.695E+005 days)
    Half-Life from Model Lake : 7.055E+007  hours   (2.939E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0015          1.28         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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