ChemSpider 2D Image | 9-Amino-8-oxatricyclo[7.3.1.0~2,7~]tridec-2(7)-en-3-one | C12H17NO2

9-Amino-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID2032547

More details:

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

2,6-Methano-7H-1-benzoxocin-7-one, 2-amino-2,3,4,5,6,8,9,10-octahydro- [ACD/Index Name]
9-Amino-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-on [German] [ACD/IUPAC Name]
9-Amino-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one [ACD/IUPAC Name]
9-Amino-8-oxatricyclo[7.3.1.02,7]tridéc-2(7)-én-3-one [French] [ACD/IUPAC Name]
2-amino-2,3,4,5,6,8,9,10-octahydro-7H-2,6-methano-1-benzoxocin-7-one
2-amino-2,3,4,5,6,8,9,10-octahydro-7H-2,6-methano-1-benzoxocin-7-one (en)
2-amino-3,4,5,6,9,10-hexahydro-2H-2,6-methanobenzo[b]oxocin-7(8H)-one
681473-97-2 [RN]
AC1MBITS
AGN-PC-0KKI37
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 357.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 175.6±23.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 56.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.73
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 42.31
    Polar Surface Area: 52 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 48.0±5.0 dyne/cm
    Molar Volume: 171.7±5.0 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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000496 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):  1.469e+004
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2782
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4661
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7706
 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):  0.0661 Pa (0.000496 mm Hg)
  Log Koa (Koawin est  ): 8.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-005 
       Octanol/air (Koa) model:  6.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9937 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.77
      Log Koc:  1.805 

 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 = 0.602 (BCF = 4.003)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+005  hours   (8130 days)
    Half-Life from Model Lake : 2.129E+006  hours   (8.87E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0191          0.498        1000       
   Water     33.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 895 hr

    Click to predict properties on the Chemicalize site


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