ChemSpider 2D Image | 3,3-Dimethyl-5-(5-methyl-2-furyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one | C24H23NO2

3,3-Dimethyl-5-(5-methyl-2-furyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID2179635

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

3,3-Dimethyl-5-(5-methyl-2-furyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-on [German] [ACD/IUPAC Name]
3,3-Dimethyl-5-(5-methyl-2-furyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one [ACD/IUPAC Name]
3,3-Diméthyl-5-(5-méthyl-2-furyl)-3,4,5,6-tétrahydrobenzo[a]phénanthridin-1(2H)-one [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-1(2H)-one, 3,4,5,6-tetrahydro-3,3-dimethyl-5-(5-methyl-2-furanyl)- [ACD/Index Name]
3,3-dimethyl-5-(5-methylfuran-2-yl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
3,3-dimethyl-5-(5-methylfuran-2-yl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one
353778-24-2 [RN]
AC1MEMSX
AGN-PC-0KMLCH
AKOS005463592
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11820120 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 551.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6862.72
ACD/KOC (pH 5.5): 19381.86
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6882.50
ACD/KOC (pH 7.4): 19437.72
Polar Surface Area: 42 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 289.2±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  0.05794
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014698 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -9.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2212
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   2.9794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1859
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6692
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.3323 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.908 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.334E+006
      Log Koc:  6.125 

 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 = 3.794 (BCF = 6219)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+008  hours   (6.957E+006 days)
    Half-Life from Model Lake : 1.821E+009  hours   (7.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.000653        0.215        1000       
   Water     3.01            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 4.53e+003 hr




                    

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