ChemSpider 2D Image | MFCD02258500 | C4H5Cl

MFCD02258500

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID36711

More details:






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

1-Butyne, 4-chloro- [ACD/Index Name]
4-Chlor-1-butin [German] [ACD/IUPAC Name]
4-Chloro-1-butyne [ACD/IUPAC Name]
4-Chloro-1-butyne [French] [ACD/IUPAC Name]
4-Chlorobut-1-yne
51908-64-6 [RN]
MFCD02258500
atoms 5 bonds 4
trans-4-chlorobut-1-yne

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 96.5±23.0 °C at 760 mmHg
    Vapour Pressure: 49.6±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.2±3.0 kJ/mol
    Flash Point: 8.2±18.0 °C
    Index of Refraction: 1.432
    Molar Refractivity: 23.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.49
    ACD/KOC (pH 5.5): 212.12
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.49
    ACD/KOC (pH 7.4): 212.12
    Polar Surface Area: 0 Å2
    Polarizability: 9.2±0.5 10-24cm3
    Surface Tension: 29.3±3.0 dyne/cm
    Molar Volume: 89.7±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) =  1.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  96.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -59.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  42.8  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3728
           log Kow used: 1.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1858.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.51E-003  atm-m3/mole
       Group Method:   4.66E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.338E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.79  (KowWin est)
      Log Kaw used:  -0.513  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.303
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5940
       Biowin2 (Non-Linear Model)     :   0.4747
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5487
       Biowin6 (MITI Non-Linear Model):   0.5472
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8734
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5.44E+003 Pa (40.8 mm Hg)
      Log Koa (Koawin est  ): 2.303
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.51E-010 
           Octanol/air (Koa) model:  4.93E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.99E-008 
           Mackay model           :  4.41E-008 
           Octanol/air (Koa) model:  3.95E-009 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.7728 E-12 cm3/molecule-sec
          Half-Life =     1.376 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.513 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): 3.2E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  80.77
          Log Koc:  1.907 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.677 (BCF = 4.752)
           log Kow used: 1.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000466 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      2.142  hours
        Half-Life from Model Lake :      102.3  hours   (4.261 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.91  percent
        Total biodegradation:        0.08  percent
        Total sludge adsorption:     1.72  percent
        Total to Air:               17.10  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       10.8            32.9         1000       
       Water     39.8            360          1000       
       Soil      49.3            720          1000       
       Sediment  0.115           3.24e+003    0          
         Persistence Time: 200 hr
    
    
    
    
                        

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