ChemSpider 2D Image | N-Boc-2-amino-2-methyl-1-propanol | C9H19NO3

N-Boc-2-amino-2-methyl-1-propanol

  • Molecular FormulaC9H19NO3
  • Average mass189.252 Da
  • Monoisotopic mass189.136490 Da
  • ChemSpider ID10720133

More details:

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

(1-Hydroxy-2-méthyl-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(2-Hydroxy-1,1-dimethylethyl)carbamic acid tert-butyl ester
1,1-Dimethylethyl (2-hydroxy-1,1-dimethylethyl)carbamate
1,1-Dimethylethyl N-(2-hydroxy-1,1-dimethylethyl)carbamate
102520-97-8 [RN]
2-Methyl-2-propanyl (1-hydroxy-2-methyl-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-hydroxy-2-methyl-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-hydroxy-1,1-dimethylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD03788641 [MDL number]
N-Boc-2-amino-2-methyl-1-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

657778_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 286.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 127.1±22.6 °C
Index of Refraction: 1.453
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 124.11
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.11
Polar Surface Area: 59 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 187.0±3.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  4544
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.919E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5279
   Biowin2 (Non-Linear Model)     :   0.2693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.4526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0715
 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):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 10.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  0.00573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6973 E-12 cm3/molecule-sec
      Half-Life =     1.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000698 (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 = 0.236 (BCF = 1.721)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+007  hours   (1.929E+006 days)
    Half-Life from Model Lake :  5.05E+008  hours   (2.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000216        33.4         1000       
   Water     37.8            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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