ChemSpider 2D Image | MFCD00192180 | C15H20O6

MFCD00192180

  • Molecular FormulaC15H20O6
  • Average mass296.316 Da
  • Monoisotopic mass296.125977 Da
  • ChemSpider ID287181

More details:

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

1,4,7,10,13-Benzopentaoxacyclopentadecin-15-carboxaldehyde, 2,3,5,6,8,9,11,12-octahydro- [ACD/Index Name]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-carbaldehyd [German] [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde [ACD/IUPAC Name]
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadécine-15-carbaldéhyde [French] [ACD/IUPAC Name]
4'-Formylbenzo-15-crown-5
6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecene-2- carbaldehyde
60835-73-6 [RN]
MFCD00192180
[60835-73-6] [RN]
1,2,3,4,5,6,7,8,9,10,11,12,13-tridecahydrobenzo[a][15]annulene-15-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1627198 [DBID]
419974_ALDRICH [DBID]
47708_FLUKA [DBID]
NSC288923 [DBID]
ZINC04975920 [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: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 203.8±28.8 °C
Index of Refraction: 1.492
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.61
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.61
Polar Surface Area: 63 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 262.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  2046
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0932e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-014  atm-m3/mole
   Group Method:   1.90E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.821E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -11.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1128
   Biowin2 (Non-Linear Model)     :   0.5473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8193
   Biowin6 (MITI Non-Linear Model):   0.7844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7035
 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):  0.000633 Pa (4.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00474 
       Octanol/air (Koa) model:  0.671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3754 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.304E+010  hours   (2.21E+009 days)
    Half-Life from Model Lake : 5.787E+011  hours   (2.411E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.99e-007       3.12         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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