ChemSpider 2D Image | Boc-1-Aminocyclopropylmethanol | C9H17NO3

Boc-1-Aminocyclopropylmethanol

  • Molecular FormulaC9H17NO3
  • Average mass187.236 Da
  • Monoisotopic mass187.120850 Da
  • ChemSpider ID9461894

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

(1-Hydroxymethyl-cyclopropyl)-carbamic acid tert-butyl ester
[1-(Hydroxyméthyl)cyclopropyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-(Boc-amino)cyclopropylmethanol
107017-73-2 [RN]
2-Methyl-2-propanyl [1-(hydroxymethyl)cyclopropyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[1-(hydroxymethyl)cyclopropyl]carbamat [German] [ACD/IUPAC Name]
Boc-1-Aminocyclopropylmethanol
Carbamic acid, N-[1-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD09749954 [MDL number]
(1-Hydroxymethyl-cyclopropyl)-carbamic acid tert-b
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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: 294.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±6.0 kJ/mol
    Flash Point: 131.9±18.7 °C
    Index of Refraction: 1.490
    Molar Refractivity: 48.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 74.30
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.88
    ACD/KOC (pH 7.4): 74.30
    Polar Surface Area: 59 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 40.3±5.0 dyne/cm
    Molar Volume: 168.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000374  (Modified Grain method)
    Subcooled liquid VP: 0.000956 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):  5800
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5288
   Biowin2 (Non-Linear Model)     :   0.2750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4981
   Biowin6 (MITI Non-Linear Model):   0.5750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1524
 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):  0.127 Pa (0.000956 mm Hg)
  Log Koa (Koawin est  ): 10.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  0.00986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000849 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  0.441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4192 E-12 cm3/molecule-sec
      Half-Life =     1.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00136 (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 = 0.149 (BCF = 1.41)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+008  hours   (4.352E+006 days)
    Half-Life from Model Lake : 1.139E+009  hours   (4.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.75e-005       34.6         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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