ChemSpider 2D Image | tert-Butyl adamantan-1-ylcarbamate | C15H25NO2

tert-Butyl adamantan-1-ylcarbamate

  • Molecular FormulaC15H25NO2
  • Average mass251.365 Da
  • Monoisotopic mass251.188522 Da
  • ChemSpider ID3443581

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

2-Methyl-2-propanyl adamantan-1-ylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-adamantan-1-ylcarbamat [German] [ACD/IUPAC Name]
Adamantan-1-ylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-tricyclo[3.3.1.13,7]dec-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl adamantan-1-ylcarbamate
1-(Boc-amino)adamantane
151476-40-3 [RN]
N-t-Boc-1-adamantylamine
N-t-Boc-1-aminoadamantane
N-t-Butoxycarbonyl-1-adamantylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04747725 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.2±18.7 °C
Index of Refraction: 1.519
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.56
ACD/KOC (pH 5.5): 2691.05
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.56
ACD/KOC (pH 7.4): 2691.03
Polar Surface Area: 38 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 233.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000359  (Modified Grain method)
    Subcooled liquid VP: 0.00141 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):  4.185
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3396
   Biowin2 (Non-Linear Model)     :   0.0475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.3718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2130
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6728
 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):  0.188 Pa (0.00141 mm Hg)
  Log Koa (Koawin est  ): 9.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-005 
       Octanol/air (Koa) model:  0.000646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000576 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.0491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5104 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1618
      Log Koc:  3.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.900E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.156E+004  years  
  Kb Half-Life at pH 7: 1.156E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4164  hours   (173.5 days)
    Half-Life from Model Lake : 4.556E+004  hours   (1898 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           11.4         1000       
   Water     11.4            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  8.51            1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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