ChemSpider 2D Image | Propargyl carbamate | C4H5NO2

Propargyl carbamate

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID26073

More details:






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

16754-39-5 [RN]
2-Propin-1-ylcarbamat [German] [ACD/IUPAC Name]
2-Propyn-1-ol, 1-carbamate
2-Propyn-1-ol, carbamate [ACD/Index Name]
2-Propyn-1-yl carbamate [ACD/IUPAC Name]
2-Propynyl carbamate
Carbamate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
Prop-2-yn-1-yl carbamate
Propargyl carbamate
2-Propyn-1-ol, carbamate (8CI,9CI)
More...

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

BRN 1745112 [DBID]
NSC 515714 [DBID]
NSC515714 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 227.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 136.2±18.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 23.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.68
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.68
    Polar Surface Area: 52 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 85.5±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) =  -0.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  148.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  3.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.31  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.121e+005
           log Kow used: -0.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0644e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.64E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.649E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.30  (KowWin est)
      Log Kaw used:  -6.452  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.152
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7799
       Biowin2 (Non-Linear Model)     :   0.9316
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9335  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8984  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4233
       Biowin6 (MITI Non-Linear Model):   0.6256
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8621
     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):  527 Pa (3.95 mm Hg)
      Log Koa (Koawin est  ): 6.152
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.7E-009 
           Octanol/air (Koa) model:  3.48E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.06E-007 
           Mackay model           :  4.56E-007 
           Octanol/air (Koa) model:  2.79E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.1832 E-12 cm3/molecule-sec
          Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.050 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): 3.31E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.75
          Log Koc:  1.337 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.885E+002  L/mol-sec
      Kb Half-Life at pH 8:       1.021  hours  
      Kb Half-Life at pH 7:      10.212  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.746E+004  hours   (2811 days)
        Half-Life from Model Lake :  7.36E+005  hours   (3.067E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.186           18.1         1000       
       Water     39.5            360          1000       
       Soil      60.2            720          1000       
       Sediment  0.0726          3.24e+003    0          
         Persistence Time: 548 hr
    
    
    
    
                        

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