ChemSpider 2D Image | MFCD00041651 | C10H14

MFCD00041651

  • Molecular FormulaC10H14
  • Average mass134.218 Da
  • Monoisotopic mass134.109543 Da
  • ChemSpider ID94484

More details:

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

1,5-Decadiin [German] [ACD/IUPAC Name]
1,5-Decadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,5-Décadiyne [French] [ACD/IUPAC Name]
53963-03-4 [RN]
Deca-1,5-diyne
MFCD00041651
[53963-03-4] [RN]
1,4-DECADIYNE [ACD/Index Name] [ACD/IUPAC Name]
1,5-Decadiyne (9CI)
929-53-3 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.7±0.8 kJ/mol
Flash Point: 57.1±16.7 °C
Index of Refraction: 1.462
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.10
ACD/KOC (pH 5.5): 1103.62
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.10
ACD/KOC (pH 7.4): 1103.62
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 160.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.948  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.63
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-003  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -0.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.6937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7249
     BioHC Half-Life (days)     :   5.3074

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  116 Pa (0.867 mm Hg)
  Log Koa (Koawin est  ): 4.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-008 
       Octanol/air (Koa) model:  4.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.37E-007 
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  3.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1756 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 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): 1.51E-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 = 2.199 (BCF = 158.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.523  hours
    Half-Life from Model Lake :      113.8  hours   (4.74 days)

 Removal In Wastewater Treatment:
    Total removal:              53.46  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    16.74  percent
    Total to Air:               36.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            6.38         1000       
   Water     17.3            360          1000       
   Soil      80.2            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 376 hr

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