ChemSpider 2D Image | 1-Cyclobuten-3-yne | C4H2

1-Cyclobuten-3-yne

  • Molecular FormulaC4H2
  • Average mass50.059 Da
  • Monoisotopic mass50.015652 Da
  • ChemSpider ID14161277

More details:

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

1-Cyclobuten-3-in [German] [ACD/IUPAC Name]
1-Cyclobuten-3-yne [ACD/Index Name] [ACD/IUPAC Name]
1-Cyclobutén-3-yne [French] [ACD/IUPAC Name]
114251-99-9 [RN]
Cyclobut-1-en-3-yne
cyclobuteneyne

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

Density: 1.0±0.1 g/cm3
Boiling Point: 43.6±7.0 °C at 760 mmHg
Vapour Pressure: 386.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.6±0.8 kJ/mol
Flash Point: -39.4±12.3 °C
Index of Refraction: 1.555
Molar Refractivity: 16.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 179.33
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.88
ACD/KOC (pH 7.4): 179.33
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 51.2±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  51.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  286  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3277
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4504.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -0.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7237
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5756
   Biowin6 (MITI Non-Linear Model):   0.7572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4765
     BioHC Half-Life (days)     :   2.9956

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79E+004 Pa (284 mm Hg)
  Log Koa (Koawin est  ): 1.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-011 
       Octanol/air (Koa) model:  1.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-009 
       Mackay model           :  6.34E-009 
       Octanol/air (Koa) model:  1.42E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8235 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.6E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.273 (BCF = 1.873)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00616 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7892  hours   (47.35 min)
    Half-Life from Model Lake :      67.94  hours   (2.831 days)

 Removal In Wastewater Treatment:
    Total removal:              70.99  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               70.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43            2.2          1000       
   Water     87              360          1000       
   Soil      9.38            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 72.6 hr

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