ChemSpider 2D Image | 3-(2,4-Dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5,7,9,11-tetraen-15-one | C25H23NO6

3-(2,4-Dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID3575111

More details:

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

3-(2,4-Dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-on [German] [ACD/IUPAC Name]
3-(2,4-Dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one [ACD/IUPAC Name]
3-(2,4-Diméthoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadéca-5,7,9,11-tétraén-15-one [French] [ACD/IUPAC Name]
8,11-Epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(8H)-one, 12-(2,4-dimethoxybenzoyl)-6a,6b,10,11,11a,12-hexahydro- [ACD/Index Name]
12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(8H)-one
3-[(2,4-dimethoxyphenyl)carbonyl]-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>.0 <4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one
3-[(2,4-dimethoxyphenyl)carbonyl]-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.9±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.03
ACD/KOC (pH 5.5): 1083.14
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.42
ACD/KOC (pH 7.4): 1086.67
Polar Surface Area: 74 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 306.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  3.021
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0813
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8079  (months      )
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0385
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.7326 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.528 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.08
      Log Koc:  1.592 

 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 = 0.982 (BCF = 9.595)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+013  hours   (4.837E+011 days)
    Half-Life from Model Lake : 1.266E+014  hours   (5.277E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.31e-007       0.529        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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