ChemSpider 2D Image | 6,7-Dihydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline | C18H15NO2

6,7-Dihydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID142190

More details:

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

36285-03-7 [RN]
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinoline, 6,7-dihydro-7-methyl- [ACD/Index Name]
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-
6,7-Dihydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline
7-Methyl-6,7-dihydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]chinolin [German] [ACD/IUPAC Name]
7-Méthyl-6,7-dihydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoléine [French] [ACD/IUPAC Name]
7-Methyl-6,7-dihydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline [ACD/IUPAC Name]
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0??,?.0?,???.0???,???]icosa-1,6,8(20),12,14,16,18-heptaene
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1,6,8(20),12,14,16,18-heptaene
41020-12-6 [RN]
More...

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 212.0±12.9 °C
Index of Refraction: 1.736
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1529.84
ACD/KOC (pH 5.5): 6560.58
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1582.42
ACD/KOC (pH 7.4): 6786.07
Polar Surface Area: 22 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 209.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  0.0666
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7287
   Biowin2 (Non-Linear Model)     :   0.8723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.2453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2262
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8967
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2854 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.798E+004
      Log Koc:  4.580 

 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 = 3.165 (BCF = 1462)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+006  hours   (8.793E+004 days)
    Half-Life from Model Lake : 2.302E+007  hours   (9.593E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00262         1.19         1000       
   Water     6.36            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement