ChemSpider 2D Image | MFCD08143670 | C8H12N2O

MFCD08143670

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID12260704

More details:

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

2,1-Benzisoxazol-3-amine, 4,5,6,7-tetrahydro-5-methyl- [ACD/Index Name]
5-METHYL-4,5,6,7-TETRAHYDRO-2,1-BENZISOXAZOL-3-YLAMINE
5-Methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amin [German] [ACD/IUPAC Name]
5-Methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine [ACD/IUPAC Name]
5-Méthyl-4,5,6,7-tétrahydro-2,1-benzoxazol-3-amine [French] [ACD/IUPAC Name]
MFCD08143670
5-Methyl-4,5,6,7-tetrahydro-2,1-benzisoxazol-3-amine
5-methyl-4,5,6,7-tetrahydrobenzo[1,2-c]isoxazole-3-ylamine
5-methyl-4,5,6,7-tetrahydrobenzo[c]isoxazol-3-amine
5-Methyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-3-ylamine
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 311.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.3±27.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.53
    ACD/KOC (pH 5.5): 161.38
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.53
    ACD/KOC (pH 7.4): 161.38
    Polar Surface Area: 52 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 134.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00664  (Modified Grain method)
    Subcooled liquid VP: 0.0166 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):  2729
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.873E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5507
   Biowin2 (Non-Linear Model)     :   0.5237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1546
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 7.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9130 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.8
      Log Koc:  2.649 

 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 = 0.593 (BCF = 3.92)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+004  hours   (1194 days)
    Half-Life from Model Lake : 3.128E+005  hours   (1.303E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.212           16.1         1000       
   Water     31.2            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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