ChemSpider 2D Image | 1,5-Dimethylbicyclo(3.2.1)octan-8-one oxime | C10H17NO

1,5-Dimethylbicyclo(3.2.1)octan-8-one oxime

  • Molecular FormulaC10H17NO
  • Average mass167.248 Da
  • Monoisotopic mass167.131012 Da
  • ChemSpider ID145690

More details:






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

1,5-Dimethylbicyclo(3.2.1)octan-8-one oxime
1,5-Dimethylbicyclo[3.2.1]octan-8-one oxime [ACD/IUPAC Name]
15715164 [Beilstein]
278-079-8 [EINECS]
75147-23-8 [RN]
Bicyclo(3.2.1)octan-8-one, 1,5-dimethyl-, oxime
Bicyclo[3.2.1]octan-8-one, 1,5-dimethyl-, oxime [ACD/Index Name]
L56 A AYTJ AUNQ B1 E1 [WLN]
N-Hydroxy-1,5-dimethylbicyclo[3.2.1]octan-8-imin [German] [ACD/IUPAC Name]
N-Hydroxy-1,5-dimethylbicyclo[3.2.1]octan-8-imine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 251.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 142.9±8.0 °C
Index of Refraction: 1.567
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.16
ACD/KOC (pH 5.5): 462.92
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.16
ACD/KOC (pH 7.4): 462.92
Polar Surface Area: 33 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 147.4±7.0 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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00061  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  836.2
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3001
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.4297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5916
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 5.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  8.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  6.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3824 E-12 cm3/molecule-sec
      Half-Life =     1.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4025
      Log Koc:  3.605 

 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 = 0.995 (BCF = 9.877)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.15  hours   (2.923 days)
    Half-Life from Model Lake :      873.8  hours   (36.41 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            40.2         1000       
   Water     27              900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 829 hr




                    

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