Found 1 result

Search term: BNZQLMXVMRJEMM (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 6-Hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.1~9,17~.0~3,8~.0~10,15~]heptacosa-1(24),3,5,7,22,25-hexaen-19-one | C25H29NO5

6-Hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID166151

More details:






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

12,15-Etheno-6,20-methano-2H,6H,18H-pyrido[2,1-l][1,9,13]benzodioxaazacyclohexadecin-18-one, 1,3,4,16,17,20,21,21a-octahydro-8-hydroxy-9-methoxy- [ACD/Index Name]
6-Hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-on [German] [ACD/IUPAC Name]
6-Hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one [ACD/IUPAC Name]
6-Hydroxy-5-méthoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaén-19-one [French] [ACD/IUPAC Name]
4-Desmethyldecaline
54422-29-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 611.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 28.86
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 144.92
ACD/KOC (pH 7.4): 1024.91
Polar Surface Area: 68 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 324.5±5.0 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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-014  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.1045
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5201 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -13.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.3031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1322
 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):  3.25E-009 Pa (2.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  922 
       Octanol/air (Koa) model:  1.07E+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 = 154.7962 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.131E+006
      Log Koc:  6.329 

 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 = 3.104 (BCF = 1270)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+012  hours   (1.027E+011 days)
    Half-Life from Model Lake : 2.688E+013  hours   (1.12E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000118        1.66         1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement