ChemSpider 2D Image | N-(1-Hydroxy-2-methyl-2-propanyl)-1-adamantanecarboxamide | C15H25NO2

N-(1-Hydroxy-2-methyl-2-propanyl)-1-adamantanecarboxamide

  • Molecular FormulaC15H25NO2
  • Average mass251.365 Da
  • Monoisotopic mass251.188522 Da
  • ChemSpider ID2145438

More details:






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

N-(1-Hydroxy-2-methyl-2-propanyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-méthyl-2-propanyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methylpropan-2-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(2-hydroxy-1,1-dimethylethyl)- [ACD/Index Name]
420821-65-4 [RN]
AC1MFEMR
adamantanyl-N-(2-hydroxy-tert-butyl)carboxamide
AGN-PC-0KM9Z3
AKOS003277973
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04011507 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 218.5±22.9 °C
Index of Refraction: 1.548
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.98
ACD/KOC (pH 5.5): 470.15
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.98
ACD/KOC (pH 7.4): 470.15
Polar Surface Area: 49 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 221.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  268.8
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1733.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.4506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5932
   Biowin6 (MITI Non-Linear Model):   0.3673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0024
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5060 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  444.2
      Log Koc:  2.648 

 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 = 1.046 (BCF = 11.13)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.018E+008  hours   (1.674E+007 days)
    Half-Life from Model Lake : 4.384E+009  hours   (1.827E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000148        6.67         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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