Found 290 results

Search term: MF = 'C_{28}H_{28}O_{5}'
ChemSpider 2D Image | 8,9,11,12,14,15,17,18-Octahydrodinaphtho[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadecine | C28H28O5

8,9,11,12,14,15,17,18-Octahydrodinaphtho[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadecine

  • Molecular FormulaC28H28O5
  • Average mass444.519 Da
  • Monoisotopic mass444.193665 Da
  • ChemSpider ID280230

More details:

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

8,9,11,12,14,15,17,18-Octahydrodinaphtho[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadecin [German] [ACD/IUPAC Name]
8,9,11,12,14,15,17,18-Octahydrodinaphtho[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadecine [ACD/IUPAC Name]
8,9,11,12,14,15,17,18-Octahydrodinaphto[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadécine [French] [ACD/IUPAC Name]
Dinaphtho[2,1-n:1',2'-p][1,4,7,10,13]pentaoxacycloheptadecin, 8,9,11,12,14,15,17,18-octahydro- [ACD/Index Name]
41024-78-6 [RN]
55442-01-8 [RN]
99630-51-0 [RN]

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

NSC244976 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 269.6±30.0 °C
Index of Refraction: 1.590
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4620.16
ACD/KOC (pH 5.5): 14613.50
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4620.16
ACD/KOC (pH 7.4): 14613.50
Polar Surface Area: 46 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 384.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.29E-011 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):  0.003479
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-014  atm-m3/mole
   Group Method:   1.38E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2423
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0746  (months      )
   Biowin4 (Primary Survey Model) :   3.3314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6849
 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):  5.72E-009 Pa (4.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  524 
       Octanol/air (Koa) model:  5.77E+004 
   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 = 204.7086 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  1.874E+004
      Log Koc:  4.273 

 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 = 3.408 (BCF = 2559)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.945E+011  hours   (3.727E+010 days)
    Half-Life from Model Lake : 9.758E+012  hours   (4.066E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000175        1.25         1000       
   Water     4.74            1.44e+003    1000       
   Soil      65.6            2.88e+003    1000       
   Sediment  29.7            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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