ChemSpider 2D Image | 2-Butynal | C4H4O

2-Butynal

  • Molecular FormulaC4H4O
  • Average mass68.074 Da
  • Monoisotopic mass68.026215 Da
  • ChemSpider ID120622

More details:

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

2-Butinal [German] [ACD/IUPAC Name]
2-Butynal [ACD/Index Name] [ACD/IUPAC Name]
2-Butynal [French] [ACD/Index Name] [ACD/IUPAC Name]
But-2-ynal
1119-19-3 [RN]
1EST92W9M2
1-Formyl-1-propyne
2-Butynal (9CI)
butaline
Methylacetyllealdehyde
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 106.5±9.0 °C at 760 mmHg
Vapour Pressure: 28.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 28.0±15.7 °C
Index of Refraction: 1.414
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.10
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.10
Polar Surface Area: 17 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 75.2±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.115e+005
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0016e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -3.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0711  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9214
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8791
 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):  4.27E+003 Pa (32 mm Hg)
  Log Koa (Koawin est  ): 3.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-010 
       Octanol/air (Koa) model:  6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-008 
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  4.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1940 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000480 E-17 cm3/molecule-sec
      Half-Life =  2387.497 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.18  hours   (1.633 days)
    Half-Life from Model Lake :      496.6  hours   (20.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            9.8          1000       
   Water     47.9            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 318 hr

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