ChemSpider 2D Image | 1-(Adamantan-1-yl)-1-propanone | C13H20O

1-(Adamantan-1-yl)-1-propanone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID459324

More details:






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

1-(Adamantan-1-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-1-propanone [ACD/IUPAC Name]
1-(Adamantan-1-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(Adamantan-1-yl)propan-1-one
1-Propanone, 1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-1-propanone
1-(1-adamantyl)propan-1-one
1-(tricyclo[3.3.1.13,7]dec-1-yl)propan-1-one
1660-05-5 [RN]
1-Adamantan-1-yl-propan-1-one
More...

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

MFCD01838797 [DBID]
ZINC03864766 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 119.2±6.1 °C
Index of Refraction: 1.527
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.34
ACD/KOC (pH 5.5): 1124.03
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.34
ACD/KOC (pH 7.4): 1124.03
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 182.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0182  (Modified Grain method)
    Subcooled liquid VP: 0.032 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):  69.53
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -2.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.4222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5453
 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):  4.27 Pa (0.032 mm Hg)
  Log Koa (Koawin est  ): 5.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  1.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-005 
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7415 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885
      Log Koc:  2.947 

 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 = 1.859 (BCF = 72.23)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.66  hours
    Half-Life from Model Lake :      254.4  hours   (10.6 days)

 Removal In Wastewater Treatment:
    Total removal:              12.72  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.21  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.491           8.63         1000       
   Water     15.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.723           8.1e+003     0          
     Persistence Time: 965 hr




                    

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