ChemSpider 2D Image | 9-(Benzylamino)-5,5-dimethyl-8-oxatricyclo[7.3.1.0~2,7~]tridec-2(7)-en-3-one | C21H27NO2

9-(Benzylamino)-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID2032555

More details:

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

2,6-Methano-7H-1-benzoxocin-7-one, 2,3,4,5,6,8,9,10-octahydro-9,9-dimethyl-2-[(phenylmethyl)amino]- [ACD/Index Name]
9-(Benzylamino)-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-on [German] [ACD/IUPAC Name]
9-(Benzylamino)-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one [ACD/IUPAC Name]
9-(Benzylamino)-5,5-diméthyl-8-oxatricyclo[7.3.1.02,7]tridéc-2(7)-én-3-one [French] [ACD/IUPAC Name]
2-(benzylamino)-9,9-dimethyl-2,3,4,5,6,8,9,10-octahydro-7H-2,6-methano-1-benzoxocin-7-one
2-(benzylamino)-9,9-dimethyl-2,3,4,5,6,8,9,10-octahydro-7H-2,6-methano-1-benzoxocin-7-one (en)
2-(benzylamino)-9,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-2,6-methanobenzo[b]oxocin-7(8H)-one
681474-04-4 [RN]
AC1MBIUG
AGN-PC-0KKI3F
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±28.4 °C
    Index of Refraction: 1.583
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 102.36
    ACD/KOC (pH 5.5): 609.21
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 476.40
    ACD/KOC (pH 7.4): 2835.22
    Polar Surface Area: 38 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 284.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  7.989
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.275 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 :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1661
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0710  (months      )
   Biowin4 (Primary Survey Model) :   3.0875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4103
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3791 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9098
      Log Koc:  3.959 

 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 = 2.947 (BCF = 884.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.824E+005  hours   (3.26E+004 days)
    Half-Life from Model Lake : 8.535E+006  hours   (3.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00495         0.453        1000       
   Water     8.67            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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