ChemSpider 2D Image | 1,4,7,10,15,18,21,24-Octaoxacyclooctacosane-11,14,25,28-tetrone | C20H32O12

1,4,7,10,15,18,21,24-Octaoxacyclooctacosane-11,14,25,28-tetrone

  • Molecular FormulaC20H32O12
  • Average mass464.461 Da
  • Monoisotopic mass464.189362 Da
  • ChemSpider ID129115

More details:

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

1,4,7,10,15,18,21,24-Octaoxacyclooctacosan-11,14,25,28-tetron [German] [ACD/IUPAC Name]
1,4,7,10,15,18,21,24-Octaoxacyclooctacosane-11,14,25,28-tetrone [ACD/Index Name] [ACD/IUPAC Name]
1,4,7,10,15,18,21,24-Octaoxacyclooctacosane-11,14,25,28-tétrone [French] [ACD/IUPAC Name]
92772-42-4 [RN]
Crown lactone I

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

BRN 5177880 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 799.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 339.4±32.9 °C
Index of Refraction: 1.427
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -4.34
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.02
Polar Surface Area: 142 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 411.0±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-016  (Modified Grain method)
    Subcooled liquid VP: 1.58E-013 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):  5189
       log Kow used: -0.74 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-019  atm-m3/mole
   Group Method:   3.88E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -17.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1663
   Biowin2 (Non-Linear Model)     :   0.2716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0268
   Biowin6 (MITI Non-Linear Model):   0.9053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4257
 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):  2.11E-011 Pa (1.58E-013 mm Hg)
  Log Koa (Koawin est  ): 16.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  7.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8394 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.98
      Log Koc:  1.230 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.252E+022  hours   (1.355E+021 days)
    Half-Life from Model Lake : 3.548E+023  hours   (1.478E+022 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       6.63e-012       3.96         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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