ChemSpider 2D Image | (1S,2S)-2-(Boc-amino)cyclopentanol | C10H19NO3

(1S,2S)-2-(Boc-amino)cyclopentanol

  • Molecular FormulaC10H19NO3
  • Average mass201.263 Da
  • Monoisotopic mass201.136490 Da
  • ChemSpider ID8279798

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

((1S,2S)-2-Hydroxycyclopentyl)carbamic acid tert-butyl ester
(1S,2S)-2-(Boc-amino)cyclopentanol
[(1S,2S)-2-Hydroxycyclopentyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
145106-43-0 [RN]
2-Methyl-2-propanyl [(1S,2S)-2-hydroxycyclopentyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(1S,2S)-2-hydroxycyclopentyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S)-2-hydroxycyclopentyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD11656038 [MDL number]
tert-Butyl N-((2S,1S)-2-hydroxycyclopentyl)carbamate
(1S,2S)-trans-N-Boc-2-aminocyclopentanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5810036 [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: 320.8±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±6.0 kJ/mol
    Flash Point: 147.8±24.8 °C
    Index of Refraction: 1.486
    Molar Refractivity: 53.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.56
    ACD/KOC (pH 5.5): 118.82
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.56
    ACD/KOC (pH 7.4): 118.82
    Polar Surface Area: 59 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 39.0±5.0 dyne/cm
    Molar Volume: 185.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000315 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):  2013
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.6352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3839
   Biowin6 (MITI Non-Linear Model):   0.2781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1148
 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):  0.042 Pa (0.000315 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00257 
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7175 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.16)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.143E+007  hours   (3.393E+006 days)
    Half-Life from Model Lake : 8.884E+008  hours   (3.702E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000115        9.61         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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