ChemSpider 2D Image | Cyclododecyne | C12H20

Cyclododecyne

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID120655

More details:

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

1129-90-4 [RN]
1-Cyclododecyne
Cyclododecin [German] [ACD/IUPAC Name]
Cyclododecyne [ACD/Index Name] [ACD/IUPAC Name]
Cyclododécyne [French] [ACD/IUPAC Name]
1850994 [Beilstein]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.5±0.8 kJ/mol
Flash Point: 95.0±12.3 °C
Index of Refraction: 1.472
Molar Refractivity: 53.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2797.91
ACD/KOC (pH 5.5): 10205.61
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2797.91
ACD/KOC (pH 7.4): 10205.61
Polar Surface Area: 0 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 191.4±5.0 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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0501  (Modified Grain method)
    Subcooled liquid VP: 0.07 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):  0.4583
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-002  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  0.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4206
   Biowin6 (MITI Non-Linear Model):   0.5369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3641
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0984
     BioHC Half-Life (days)     : 125.4396

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.33 Pa (0.07 mm Hg)
  Log Koa (Koawin est  ): 5.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  3.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6020 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 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): 1.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 3.463 (BCF = 2906)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.35  hours
    Half-Life from Model Lake :      122.2  hours   (5.092 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    69.81  percent
    Total to Air:               23.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.701           6.32         1000       
   Water     10.6            360          1000       
   Soil      60.5            720          1000       
   Sediment  28.2            3.24e+003    0          
     Persistence Time: 556 hr

Click to predict properties on the Chemicalize site


Advertisement