ChemSpider 2D Image | MFCD00220381 | C12H19NO

MFCD00220381

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID78317

More details:

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

19026-73-4 [RN]
1-Adamantylacetamide
2-(1-adamantyl)acetamide
2-(Adamantan-1-yl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)acétamide [French] [ACD/IUPAC Name]
242-762-9 [EINECS]
2-Adamantan-1-yl-acetamide
MFCD00220381
Tricyclo[3.3.1.13,7]decane-1-acetamide [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_006634 [DBID]
ZINC00085533 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 362.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.1±19.3 °C
    Index of Refraction: 1.550
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.34
    ACD/KOC (pH 5.5): 525.25
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.34
    ACD/KOC (pH 7.4): 525.25
    Polar Surface Area: 43 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 172.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000244 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):  425.6
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5365
   Biowin6 (MITI Non-Linear Model):   0.4233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6418
 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):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 8.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  9.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  0.00734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1702 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2233
      Log Koc:  3.349 

 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 = 1.145 (BCF = 13.96)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.994E+004  hours   (2081 days)
    Half-Life from Model Lake : 5.449E+005  hours   (2.27E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.109           11.6         1000       
   Water     18.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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