ChemSpider 2D Image | Propoxycyclododecane | C15H30O

Propoxycyclododecane

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID95325

More details:






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

267-318-1 [EINECS]
67845-47-0 [RN]
Cyclododecane, propoxy- [ACD/Index Name]
Cyclododecyl propyl ether
Propoxycyclododecan [German] [ACD/IUPAC Name]
Propoxycyclododecane [ACD/IUPAC Name]
Propoxycyclododécane [French] [ACD/IUPAC Name]
68443-38-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 114.9±14.2 °C
Index of Refraction: 1.451
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 16918.36
ACD/KOC (pH 5.5): 37003.76
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 16918.36
ACD/KOC (pH 7.4): 37003.76
Polar Surface Area: 9 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 264.1±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00497  (Modified Grain method)
    Subcooled liquid VP: 0.00506 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):  0.1419
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-002  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -0.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2924
   Biowin2 (Non-Linear Model)     :   0.0257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.3172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7295
 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):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 6.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  7.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  5.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8913 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3773
      Log Koc:  3.577 

 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 = 4.124 (BCF = 1.332e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.649  hours
    Half-Life from Model Lake :      144.2  hours   (6.007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.89  percent
    Total to Air:                2.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           5.85         1000       
   Water     2.91            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 2.29e+003 hr




                    

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