ChemSpider 2D Image | 5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine-6-carbonitrile | C21H14N2O4

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

  • Molecular FormulaC21H14N2O4
  • Average mass358.347 Da
  • Monoisotopic mass358.095367 Da
  • ChemSpider ID170109

More details:

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

1,3-Benzodioxolo(5,6-c)(1,3)dioxolo(4,5-j)phenanthridine-6-carbonitrile, 5,6-dihydro-5-methyl-
1,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine-6-carbonitrile, 5,6-dihydro-5-methyl- [ACD/Index Name]
5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-6-carbonitril [German] [ACD/IUPAC Name]
5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine-6-carbonitrile [ACD/IUPAC Name]
5-Méthyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phénanthridine-6-carbonitrile [French] [ACD/IUPAC Name]
94656-26-5 [RN]
Avicine pseudocyanide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 635.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.2±31.5 °C
Index of Refraction: 1.776
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.17
ACD/KOC (pH 5.5): 1728.70
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.17
ACD/KOC (pH 7.4): 1728.70
Polar Surface Area: 64 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 231.5±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.762
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -14.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8848  (months      )
   Biowin4 (Primary Survey Model) :   3.1977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8211
 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):  6.49E-007 Pa (4.87E-009 mm Hg)
  Log Koa (Koawin est  ): 17.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62 
       Octanol/air (Koa) model:  3.53E+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 = 177.8942 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1923
      Log Koc:  3.284 

 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 = 1.535 (BCF = 34.25)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.221E+012  hours   (3.426E+011 days)
    Half-Life from Model Lake : 8.969E+013  hours   (3.737E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.91e-007       1.44         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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