ChemSpider 2D Image | tert-Butyl but-3-yn-1-ylcarbamate | C9H15NO2

tert-Butyl but-3-yn-1-ylcarbamate

  • Molecular FormulaC9H15NO2
  • Average mass169.221 Da
  • Monoisotopic mass169.110275 Da
  • ChemSpider ID8901148

More details:

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

149990-27-2 [RN]
2-Methyl-2-propanyl 3-butyn-1-ylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-butin-1-ylcarbamat [German] [ACD/IUPAC Name]
3-Butyn-1-ylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-3-butyn-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl but-3-yn-1-ylcarbamate
(3R)-1-Methylpyrrolidin-3-amine
(R)-1-Methylpyrrolidin-3-amine
[149990-27-2] [RN]
AGN-PC-0N9IFN
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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: 1.0±0.1 g/cm3
    Boiling Point: 250.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 105.3±22.6 °C
    Index of Refraction: 1.454
    Molar Refractivity: 46.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.91
    ACD/KOC (pH 5.5): 229.14
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.91
    ACD/KOC (pH 7.4): 229.14
    Polar Surface Area: 38 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 173.2±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Modified Grain method)
    Subcooled liquid VP: 0.157 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):  1169
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2246.2 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]:  2.762E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.638
      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)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.3488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  20.9 Pa (0.157 mm Hg)
  Log Koa (Koawin est  ): 7.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-007 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  0.000853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9668 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.428 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): 8.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237
      Log Koc:  2.375 

 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 = 0.855 (BCF = 7.163)
       log Kow used: 2.02 (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:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.305           12.8         1000       
   Water     26.3            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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