ChemSpider 2D Image | (1,5,5,6,7,7-~2~H_6_)-1-Decyne | C10H12D6

(1,5,5,6,7,7-2H6)-1-Decyne

  • Molecular FormulaC10H12D6
  • Average mass144.287 Da
  • Monoisotopic mass144.178513 Da
  • ChemSpider ID8686370

  • Non-standard isotope - Non-standard isotope

More details:

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

(1,5,5,6,7,7-2H6)-1-Decin [German] [ACD/IUPAC Name]
(1,5,5,6,7,7-2H6)-1-Decyne [ACD/IUPAC Name]
(1,5,5,6,7,7-2H6)-1-Décyne [French] [ACD/IUPAC Name]
1-Decyne-1,5,5,6,7,7-d6 [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 173.4±3.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 50.0±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1897.40
ACD/KOC (pH 5.5): 7728.63
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1897.40
ACD/KOC (pH 7.4): 7728.63
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 177.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44 deg C
    BP  (exp database):  174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.686
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-001  atm-m3/mole
   Group Method:   1.73E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.588E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  0.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.8264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8577
     BioHC Half-Life (days)     :   7.2059

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  212 Pa (1.59 mm Hg)
  Log Koa (Koawin est  ): 3.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-007 
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5302 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.22E-007 (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 = 1.750 (BCF = 56.26)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.204  hours
    Half-Life from Model Lake :      111.7  hours   (4.655 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.23  percent
    Total to Air:               65.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.68            15.5         1000       
   Water     31              360          1000       
   Soil      51              720          1000       
   Sediment  11.3            3.24e+003    0          
     Persistence Time: 197 hr

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