ChemSpider 2D Image | Boc-homocycloleucine | C12H21NO4

Boc-homocycloleucine

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID2073635

More details:

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

1-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylic acid [ACD/IUPAC Name]
1-(Boc-amino)cyclohexanecarboxylic Acid
1-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylic acid
1-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
115951-16-1 [RN]
Acide 1-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Boc-homocycloleucine
Cyclohexanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
MFCD00273427 [MDL number]
More...

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

4189683 [DBID]
03582_FLUKA [DBID]
CCRIS 4693 [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: 391.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.3±6.0 kJ/mol
Flash Point: 190.4±22.1 °C
Index of Refraction: 1.497
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 214.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  257.7
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.2878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4844
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 11.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.0692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7871 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.03
      Log Koc:  1.147 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+007  hours   (6.944E+005 days)
    Half-Life from Model Lake : 1.818E+008  hours   (7.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.000432        23.8         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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