ChemSpider 2D Image | tert-Butyl but-3-yn-2-ylcarbamate | C9H15NO2

tert-Butyl but-3-yn-2-ylcarbamate

  • Molecular FormulaC9H15NO2
  • Average mass169.221 Da
  • Monoisotopic mass169.110275 Da
  • ChemSpider ID8901147

More details:

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

154181-98-3 [RN]
2-Methyl-2-propanyl 3-butyn-2-ylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-butin-2-ylcarbamat [German] [ACD/IUPAC Name]
3-Butyn-2-ylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(1-methyl-2-propyn-1-yl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl but-3-yn-2-ylcarbamate
(1-Methyl-2-propynyl)carbamic acid 1,1-dimethylethyl ester
(1-Methyl-prop-2-ynyl)-carbamic acid tert-butyl ester
(R)-(1-METHYL-2-PROPYNYL)-CARBAMIC ACID 1,1-DIMETHYLETHYL ESTER
(r)-n-boc-3-amino-1-butyne
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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: 235.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.2±3.0 kJ/mol
    Flash Point: 96.2±22.6 °C
    Index of Refraction: 1.452
    Molar Refractivity: 46.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.40
    ACD/KOC (pH 5.5): 223.05
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.40
    ACD/KOC (pH 7.4): 223.03
    Polar Surface Area: 38 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 173.6±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.275  (Modified Grain method)
    Subcooled liquid VP: 0.281 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):  1351
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3764.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.1731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0177
 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):  37.5 Pa (0.281 mm Hg)
  Log Koa (Koawin est  ): 7.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-008 
       Octanol/air (Koa) model:  9.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-006 
       Mackay model           :  6.41E-006 
       Octanol/air (Koa) model:  0.000726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9191 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.1
      Log Koc:  2.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.739E-005  L/mol-sec
  Kb Half-Life at pH 8:     283.787  years  
  Kb Half-Life at pH 7:    2837.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.798 (BCF = 6.288)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+004  hours   (538.9 days)
    Half-Life from Model Lake : 1.412E+005  hours   (5883 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.287           10.3         1000       
   Water     28              900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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