ChemSpider 2D Image | 6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine-2-carbaldehyde | C25H32O9

6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine-2-carbaldehyde

  • Molecular FormulaC25H32O9
  • Average mass476.516 Da
  • Monoisotopic mass476.204620 Da
  • ChemSpider ID2756023

More details:

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

6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin-2-carbaldehyd [German] [ACD/IUPAC Name]
6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine-2-carbaldehyde [ACD/IUPAC Name]
6,7,9,10,12,13,20,21,23,24,26,27-Dodécahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotétracosine-2-carbaldéhyde [French] [ACD/IUPAC Name]
Dibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin-2-carboxaldehyde, 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydro- [ACD/Index Name]
(2-formyl)dibenzo[24]crown-8
209855-90-3 [RN]
5,6,7,8,9,10,11,12,13,14,19,20,21,22,23,24,25,26,27,28-icosahydrodibenzo[a,m][ 24]annulene-2-carbaldehyde
5,6,7,8,9,10,11,12,13,14,19,20,21,22,23,24,25,26,27,28-icosahydrodibenzo[a,m][24]annulene-2-carbaldehyde

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 271.7±31.5 °C
Index of Refraction: 1.495
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 154.00
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 154.00
Polar Surface Area: 91 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 425.4±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  0.6039
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2824.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-019  atm-m3/mole
   Group Method:   6.14E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.727E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0565
   Biowin2 (Non-Linear Model)     :   0.2138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9013  (months      )
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7869
   Biowin6 (MITI Non-Linear Model):   0.5135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4665
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 19.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  4.42E+006 
   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 = 129.0078 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 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    :  111.4
      Log Koc:  2.047 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.082E+015  hours   (8.673E+013 days)
    Half-Life from Model Lake : 2.271E+016  hours   (9.462E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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-008       1.99         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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