ChemSpider 2D Image | 1-(Phenylethynyl)cyclododecanol | C20H28O

1-(Phenylethynyl)cyclododecanol

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID3244395

More details:






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

1-(Phenylethinyl)cyclododecanol [German] [ACD/IUPAC Name]
1-(Phenylethynyl)cyclododecanol [ACD/IUPAC Name]
1-(Phényléthynyl)cyclododécanol [French] [ACD/IUPAC Name]
Cyclododecanol, 1-(2-phenylethynyl)- [ACD/Index Name]
1-(2-phenylethynyl)cyclododecan-1-ol
1-Phenylethynyl-cyclododecanol

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

A3073/0129908 [DBID]
ZINC03624074 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 430.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 191.1±17.0 °C
Index of Refraction: 1.545
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27546.65
ACD/KOC (pH 5.5): 52454.91
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27546.62
ACD/KOC (pH 7.4): 52454.86
Polar Surface Area: 20 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 281.7±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-007 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):  0.1319
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -4.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.2780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.1106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0773
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  0.069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6085 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.742E+004
      Log Koc:  4.573 

 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 = 4.321 (BCF = 2.095e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3430  hours   (142.9 days)
    Half-Life from Model Lake : 3.756E+004  hours   (1565 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0651          5.14         1000       
   Water     2.55            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.99e+003 hr




                    

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