ChemSpider 2D Image | 1-(1-ADAMANTYL)-2-AZEPANONE | C16H25NO

1-(1-ADAMANTYL)-2-AZEPANONE

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID2926032

More details:






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

1-(1-ADAMANTYL)-2-AZEPANONE
1-(Adamantan-1-yl)-2-azepanon [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-azepanone [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-azépanone [French] [ACD/IUPAC Name]
2H-Azepin-2-one, hexahydro-1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
MFCD01882091 [MDL number]
1-(1-adamantyl)azepan-2-one
1-(Adamantan-1-yl)azepan-2-one
1-adamantanylazaperhydroepin-2-one
3716-64-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 159.6±9.9 °C
Index of Refraction: 1.565
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.01
ACD/KOC (pH 5.5): 1609.98
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.02
ACD/KOC (pH 7.4): 1609.98
Polar Surface Area: 20 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 219.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-006  (Modified Grain method)
    Subcooled liquid VP: 5.3E-005 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):  10.5
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.2464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2678
 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):  0.00707 Pa (5.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  0.000855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.064 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1868 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3304
      Log Koc:  3.519 

 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 = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+004  hours   (628 days)
    Half-Life from Model Lake : 1.646E+005  hours   (6857 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.146           5.44         1000       
   Water     15.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  3.1             8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement