ChemSpider 2D Image | 1-Adamantanecarboxamide | C11H17NO

1-Adamantanecarboxamide

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID20382

More details:

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

1-Adamantancarboxamid [German] [ACD/IUPAC Name]
1-Adamantanecarboxamide [ACD/IUPAC Name]
1-Adamantanecarboxamide [French] [ACD/IUPAC Name]
5511-18-2 [RN]
Adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide [ACD/Index Name]
tricyclo[3.3.1.13,7]decane-1-carboxamide
1246815-57-5 [RN]
1-Adamantane carboxamide
1-ADAMANTANECARBOXAMIDE-D15
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

390607_ALDRICH [DBID]
BRN 2047887 [DBID]
EU-0066815 [DBID]
ZINC00138981 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.4±18.7 °C
Index of Refraction: 1.572
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.05
ACD/KOC (pH 5.5): 297.61
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.05
ACD/KOC (pH 7.4): 297.61
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 152.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000479 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):  1311
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1196.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5288
   Biowin6 (MITI Non-Linear Model):   0.4173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6678
 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):  0.0639 Pa (0.000479 mm Hg)
  Log Koa (Koawin est  ): 8.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  3.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.0031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5106 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1251
      Log Koc:  3.097 

 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 = 0.767 (BCF = 5.844)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.373E+004  hours   (2656 days)
    Half-Life from Model Lake : 6.954E+005  hours   (2.897E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0975          8.41         1000       
   Water     26.5            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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