ChemSpider 2D Image | 8,8-Dimethyl-8,9-dihydro-1,7-dioxa-9-aza-indeno[2,1-c]phenanthren-2-one | C20H15NO3

8,8-Dimethyl-8,9-dihydro-1,7-dioxa-9-aza-indeno[2,1-c]phenanthren-2-one

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID704841

More details:

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

2H-Pyrano[2',3':5,6][1]benzopyrano[3,4-b]indol-2-one, 8,9-dihydro-8,8-dimethyl- [ACD/Index Name]
8,8-Dimethyl-8,9-dihydro-1,7-dioxa-9-aza-indeno[2,1-c]phenanthren-2-one
8,8-Dimethyl-8,9-dihydro-2H-pyrano[2',3':5,6]chromeno[3,4-b]indol-2-on [German] [ACD/IUPAC Name]
8,8-Dimethyl-8,9-dihydro-2H-pyrano[2',3':5,6]chromeno[3,4-b]indol-2-one [ACD/IUPAC Name]
8,8-Diméthyl-8,9-dihydro-2H-pyrano[2',3':5,6]chroméno[3,4-b]indol-2-one [French] [ACD/IUPAC Name]
331967-93-2 [RN]
AC1LFMO0
AGN-PC-0JWBW9
AKOS000618832
MCULE-3931118031
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36631059 [DBID]
BAS 00704756 [DBID]
ZINC00314976 [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: 588.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1562.81
    ACD/KOC (pH 5.5): 6726.59
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1562.81
    ACD/KOC (pH 7.4): 6726.59
    Polar Surface Area: 51 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 235.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-011  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  0.1824
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4371
   Biowin6 (MITI Non-Linear Model):   0.1609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0270
 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):  9.27E-007 Pa (6.95E-009 mm Hg)
  Log Koa (Koawin est  ): 14.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  30.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1277 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.447E+004
      Log Koc:  4.809 

 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 = 2.560 (BCF = 363.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+008  hours   (1.297E+007 days)
    Half-Life from Model Lake : 3.396E+009  hours   (1.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00405         1.04         1000       
   Water     11.1            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  4.49            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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