ChemSpider 2D Image | 1-acetamidoadamantane | C12H19NO

1-acetamidoadamantane

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID57727

More details:

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

1-acetamidoadamantane
1-Acetamidotricyclo[3.3.1.1(3,7)]decane
212-914-9 [EINECS]
880-52-4 [RN]
Acetamide, N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
Amantadine Related Compound B
MFCD00074730 [MDL number]
N-(1-Adamantyl)acetamide
N-(Adamantan-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)acetamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

137103_ALDRICH [DBID]
AIDS211778 [DBID]
AIDS-211778 [DBID]
BRN 2098306 [DBID]
NSC 527917 [DBID]
NSC527917 [DBID]
ZINC03860730 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 210.6±3.7 °C
Index of Refraction: 1.534
Molar Refractivity: 55.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.74
ACD/KOC (pH 5.5): 459.17
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.74
ACD/KOC (pH 7.4): 459.17
Polar Surface Area: 29 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 177.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    MP  (exp database):  148-149 deg C
    Subcooled liquid VP: 0.000299 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):  447.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  910.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -5.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.327
      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)    :   0.4875
   Biowin6 (MITI Non-Linear Model):   0.3275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7473
 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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 8.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  5.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.00415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9105 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  336.5
      Log Koc:  2.527 

 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 = 1.125 (BCF = 13.35)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+004  hours   (1256 days)
    Half-Life from Model Lake :  3.29E+005  hours   (1.371E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.155           10.3         1000       
   Water     19.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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