ChemSpider 2D Image | 5-Methyl-5,6-dihydro[1,3]dioxolo[4,5-j]phenanthridine | C15H13NO2

5-Methyl-5,6-dihydro[1,3]dioxolo[4,5-j]phenanthridine

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID332769

More details:

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

[1,3]Dioxolo[4,5-j]phenanthridine, 5,6-dihydro-5-methyl- [ACD/Index Name]
5-Methyl-5,6-dihydro[1,3]dioxolo[4,5-j]phenanthridin [German] [ACD/IUPAC Name]
5-Methyl-5,6-dihydro[1,3]dioxolo[4,5-j]phenanthridine [ACD/IUPAC Name]
5-Méthyl-5,6-dihydro[1,3]dioxolo[4,5-j]phénanthridine [French] [ACD/IUPAC Name]
122832-91-1 [RN]
1805-78-3 [RN]
5,6-Dihydrobicolorine

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

AIDS140796 [DBID]
AIDS-140796 [DBID]
NCI60_018834 [DBID]
NSC654242 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 181.8±11.5 °C
Index of Refraction: 1.645
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 454.37
ACD/KOC (pH 5.5): 2741.43
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.95
ACD/KOC (pH 7.4): 2871.64
Polar Surface Area: 22 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 188.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-005 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):  1.637
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.8681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3197
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6622
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.00935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.2067 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.235E+005  hours   (1.348E+004 days)
    Half-Life from Model Lake : 3.529E+006  hours   (1.47E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0163          1.64         1000       
   Water     12.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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