ChemSpider 2D Image | 1,11-dodecadiyne | C12H18

1,11-dodecadiyne

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID79925

More details:






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

1,11-Dodecadiin [German] [ACD/IUPAC Name]
1,11-dodecadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,11-Dodécadiyne [French] [ACD/IUPAC Name]
Dodeca-1,11-diyne
20521-44-2 [RN]
21004-34-2 [RN]

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

AI3-36571 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 225.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.3±0.8 kJ/mol
Flash Point: 86.5±6.9 °C
Index of Refraction: 1.461
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1017.86
ACD/KOC (pH 5.5): 4948.83
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1017.86
ACD/KOC (pH 7.4): 4948.83
Polar Surface Area: 0 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 194.1±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Modified Grain method)
    Subcooled liquid VP: 0.191 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.912
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-002  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  0.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6247
   Biowin6 (MITI Non-Linear Model):   0.7819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0440
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0210
     BioHC Half-Life (days)     :  10.4946

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.5 Pa (0.191 mm Hg)
  Log Koa (Koawin est  ): 4.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  1.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-006 
       Mackay model           :  9.42E-006 
       Octanol/air (Koa) model:  9.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7759 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 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): 6.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 1.912 (BCF = 81.73)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.384  hours
    Half-Life from Model Lake :      121.9  hours   (5.08 days)

 Removal In Wastewater Treatment:
    Total removal:              87.17  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    48.95  percent
    Total to Air:               37.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            10.3         1000       
   Water     14.5            360          1000       
   Soil      75.6            720          1000       
   Sediment  8.43            3.24e+003    0          
     Persistence Time: 425 hr




                    

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