ChemSpider 2D Image | (6-Methyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)methanol | C12H24O5

(6-Methyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)methanol

  • Molecular FormulaC12H24O5
  • Average mass248.316 Da
  • Monoisotopic mass248.162369 Da
  • ChemSpider ID8190475

More details:

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

(6-Methyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)methanol [ACD/IUPAC Name]
(6-Methyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)methanol [German] [ACD/IUPAC Name]
(6-Méthyl-1,4,8,11-tétraoxacyclotétradécan-6-yl)méthanol [French] [ACD/IUPAC Name]
1,4,8,11-Tetraoxacyclotetradecane-6-methanol, 6-methyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 183.9±23.7 °C
Index of Refraction: 1.422
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.84
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.84
Polar Surface Area: 57 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 249.5±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.71E-006 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):  2.01e+005
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   2.81E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7853
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5281
 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):  0.000628 Pa (4.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3520 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.283E+013  hours   (1.368E+012 days)
    Half-Life from Model Lake : 3.582E+014  hours   (1.492E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.67e-010       4.12         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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