ChemSpider 2D Image | Butatriene | C4H4

Butatriene

  • Molecular FormulaC4H4
  • Average mass52.075 Da
  • Monoisotopic mass52.031300 Da
  • ChemSpider ID121402

More details:

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

1,2,3-Butatriene [ACD/Index Name]
2873-50-9 [RN]
Butatrien [German] [ACD/IUPAC Name]
Butatriene [ACD/IUPAC Name]
Butatriène [French] [ACD/IUPAC Name]
1,2,3-Butatriene (9CI)
1718757 [Beilstein]
2873-89-4 [RN]
6328-49-0 [RN]
buta-1,2,3-triene
More...

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

AE-562/43287077 [DBID]
CHEBI:37609 [DBID]
NSC43694 [DBID]
ZINC01676322 [DBID]

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

Density: 0.6±0.1 g/cm3
Boiling Point: 42.3±7.0 °C at 760 mmHg
Vapour Pressure: 406.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.5±0.8 kJ/mol
Flash Point: -44.6±13.0 °C
Index of Refraction: 1.369
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 187.37
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.50
ACD/KOC (pH 7.4): 187.37
Polar Surface Area: 0 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 1.6±3.0 dyne/cm
Molar Volume: 88.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  11.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  725
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1900.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.183E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.7570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4632
     BioHC Half-Life (days)     :   2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.61E+005 Pa (1.21E+003 mm Hg)
  Log Koa (Koawin est  ): 1.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-011 
       Octanol/air (Koa) model:  1.04E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-010 
       Mackay model           :  1.49E-009 
       Octanol/air (Koa) model:  8.34E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4000 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.215000 E-17 cm3/molecule-sec
      Half-Life =     0.943 Days (at 7E11 mol/cm3)
      Half-Life =     22.637 Hrs
   Fraction sorbed to airborne particulates (phi): 1.08E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.99
      Log Koc:  1.000 

 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 = 0.865 (BCF = 7.335)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0617 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7433  hours   (44.60 min)
    Half-Life from Model Lake :      68.62  hours   (2.859 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.99  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.57  percent
    Total to Air:               95.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.68            2.14         1000       
   Water     92.3            360          1000       
   Soil      3.66            720          1000       
   Sediment  0.337           3.24e+003    0          
     Persistence Time: 66.7 hr

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