ChemSpider 2D Image | 1,9-DECADIYNE | C10H14

1,9-DECADIYNE

  • Molecular FormulaC10H14
  • Average mass134.218 Da
  • Monoisotopic mass134.109543 Da
  • ChemSpider ID66992

More details:






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

1,9-Decadiin [German] [ACD/IUPAC Name]
1,9-DECADIYNE [ACD/Index Name] [ACD/IUPAC Name]
1,9-Décadiyne [French] [ACD/IUPAC Name]
deca-1,9-diyne
1,9-DECADIYNE, 99%
1720-38-3 [RN]
217-012-9 [EINECS]
MFCD00014926 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 183.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.8 kJ/mol
Flash Point: 56.9±6.9 °C
Index of Refraction: 1.459
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.91
ACD/KOC (pH 5.5): 966.37
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.91
ACD/KOC (pH 7.4): 966.37
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 161.1±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.46
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-002  atm-m3/mole
   Group Method:   4.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -0.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6093
   Biowin6 (MITI Non-Linear Model):   0.7734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9920
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8882
     BioHC Half-Life (days)     :   7.7297

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 3.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  2.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9498 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.156 (BCF = 143.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.335  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment:
    Total removal:              68.12  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    13.49  percent
    Total to Air:               54.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            11.7         1000       
   Water     19.3            360          1000       
   Soil      76.9            720          1000       
   Sediment  1.32            3.24e+003    0          
     Persistence Time: 327 hr




                    

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