ChemSpider 2D Image | (1,1,4,4-~2~H_4_)-1,3-Butadiene | C4H2D4

(1,1,4,4-2H4)-1,3-Butadiene

  • Molecular FormulaC4H2D4
  • Average mass58.115 Da
  • Monoisotopic mass58.072056 Da
  • ChemSpider ID451836
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,1,4,4-2H4)-1,3-Butadien [German] [ACD/IUPAC Name]
(1,1,4,4-2H4)-1,3-Butadiene [ACD/IUPAC Name]
(1,1,4,4-2H4)-1,3-Butadiène [French] [ACD/IUPAC Name]
(1,1,4,4-2H4)Buta-1,3-diene
1,3-Butadiene-1,1,4,4-d4 [ACD/Index Name]
1,3-Butadiene-1,1,4,4-d4
1,3-Butadiene-1,1,4,4-d4(7CI,8CI,9CI)
10545-58-1 [RN]

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

Density: 0.6±0.1 g/cm3
Boiling Point: -4.4±0.0 °C at 760 mmHg
Vapour Pressure: 2101.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.5±0.0 kJ/mol
Flash Point: -76.1±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 20.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.51
ACD/KOC (pH 5.5): 291.92
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.51
ACD/KOC (pH 7.4): 291.92
Polar Surface Area: 0 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 15.9±3.0 dyne/cm
Molar Volume: 84.8±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
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  15.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -123.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -108.9 deg C
    BP  (exp database):  -4.4 deg C
    VP  (exp database):  2.11E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  792.3
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  735 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1974.2 mg/L
    Wat Sol (Exper. database match) =  735.00
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-002  atm-m3/mole
   Group Method:   7.05E-002  atm-m3/mole
   Exper Database: 7.36E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  0.478  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5884
   Biowin6 (MITI Non-Linear Model):   0.7568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81E+005 Pa (2.11E+003 mm Hg)
  Log Koa (Koawin est  ): 1.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-011 
       Octanol/air (Koa) model:  7.98E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-010 
       Mackay model           :  8.53E-010 
       Octanol/air (Koa) model:  6.38E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6000 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 6.19E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.832 (BCF = 6.797)
       log Kow used: 1.99 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0736 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7563  hours   (45.38 min)
    Half-Life from Model Lake :      69.92  hours   (2.913 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.53  percent
    Total to Air:               96.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.74            3.46         1000       
   Water     90.9            360          1000       
   Soil      3.04            720          1000       
   Sediment  0.317           3.24e+003    0          
     Persistence Time: 67.7 hr




                    

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