ChemSpider 2D Image | trans-4-(Boc-amino)cyclohexanecarboxylic acid | C12H21NO4

trans-4-(Boc-amino)cyclohexanecarboxylic acid

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID19594506

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

53292-89-0 [RN]
Acide trans-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, trans- [ACD/Index Name]
MFCD01862293 [MDL number]
trans-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylic acid [ACD/IUPAC Name]
trans-4-(Boc-amino)cyclohexanecarboxylic acid
trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid
(1r*,4r*)-4-(tert-butoxycarbonylamino)cyclohexanecarboxylic acid
(1r,4r)-4-((tert-butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

89798_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: 396.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±6.0 kJ/mol
    Flash Point: 193.7±24.8 °C
    Index of Refraction: 1.494
    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: 1.90
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 2.70
    ACD/KOC (pH 5.5): 41.56
    ACD/LogD (pH 7.4): -0.67
    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: 42.3±5.0 dyne/cm
    Molar Volume: 215.4±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  276.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8900.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -9.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.3736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2986
   Biowin6 (MITI Non-Linear Model):   0.1418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0488
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 12.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5880 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.47
      Log Koc:  1.160 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.321E+008  hours   (1.384E+007 days)
    Half-Life from Model Lake : 3.623E+009  hours   (1.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       4.93e-005       7.64         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 767 hr

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