ChemSpider 2D Image | 1-(5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)acetone | C23H19NO5

1-(5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)acetone

  • Molecular FormulaC23H19NO5
  • Average mass389.401 Da
  • Monoisotopic mass389.126312 Da
  • ChemSpider ID8867093

More details:

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

(-)-1-(5,6-Dihydro-5-methyl-1,3-benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)-2-propanone
1-(5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)aceton [German] [ACD/IUPAC Name]
1-(5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)acetone [ACD/IUPAC Name]
1-(5-Méthyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phénanthridin-6-yl)acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(5,6-dihydro-5-methyl-1,3-benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-yl)- [ACD/Index Name]
348098-59-9 [RN]
(-?)?-1-?(5,?6-?dihydro-?5-?methyl-?1,?3-?benzodioxolo[5,?6-?c]?[1,?3]?dioxolo[4,?5-?j]?phenanthridin-?6-?yl)?-2-?Propanone?
1-(12-Methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl)propan-2-one
8-Acetonyldihydroavicine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.98
ACD/KOC (pH 5.5): 3076.61
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.06
ACD/KOC (pH 7.4): 3077.07
Polar Surface Area: 57 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 284.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-011  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  1.102
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4116
   Biowin2 (Non-Linear Model)     :   0.1306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8761  (months      )
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3000
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2665
 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):  6.76E-007 Pa (5.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44 
       Octanol/air (Koa) model:  1.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7936 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1636
      Log Koc:  3.214 

 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 = 1.458 (BCF = 28.68)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+012  hours   (1.656E+011 days)
    Half-Life from Model Lake : 4.337E+013  hours   (1.807E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.03e-007       1.04         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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