ChemSpider 2D Image | tert-butyl (3-hydroxy-2-methylpropyl)carbamate | C9H19NO3

tert-butyl (3-hydroxy-2-methylpropyl)carbamate

  • Molecular FormulaC9H19NO3
  • Average mass189.252 Da
  • Monoisotopic mass189.136490 Da
  • ChemSpider ID9598918

More details:

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

(3-Hydroxy-2-méthylpropyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-hydroxy-2-methylpropyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-hydroxy-2-methylpropyl)carbamat [German] [ACD/IUPAC Name]
480451-99-8 [RN]
Carbamic acid, N-(3-hydroxy-2-methylpropyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl (3-hydroxy-2-methylpropyl)carbamate
[480451-99-8] [RN]
168827-86-9 [RN]
2-methyl-3-tert-butoxycarbonylaminopropanol
CARBAMIC ACID (3-HYDROXY-2-METHYLPROPYL)-,TERT-BUTYL ESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 301.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±6.0 kJ/mol
    Flash Point: 136.1±23.2 °C
    Index of Refraction: 1.452
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.86
    ACD/KOC (pH 5.5): 91.59
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.86
    ACD/KOC (pH 7.4): 91.58
    Polar Surface Area: 59 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 187.3±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000709  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  4220
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52160 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]:  4.184E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.6738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.4307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2025
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 10.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.00614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0812 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.61
      Log Koc:  1.065 

 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 = 0.265 (BCF = 1.84)
       log Kow used: 1.25 (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:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000214        13.5         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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