ChemSpider 2D Image | (2R)-5-Hydroxy-2-isopropenyl-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one | C19H17NO3

(2R)-5-Hydroxy-2-isopropenyl-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one

  • Molecular FormulaC19H17NO3
  • Average mass307.343 Da
  • Monoisotopic mass307.120850 Da
  • ChemSpider ID9798453

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-5-Hydroxy-2-isopropenyl-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-on [German] [ACD/IUPAC Name]
(2R)-5-Hydroxy-2-isopropenyl-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one [ACD/IUPAC Name]
(2R)-5-Hydroxy-2-isopropényl-11-méthyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one [French] [ACD/IUPAC Name]
Furo[2,3-c]acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)-, (2R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 751.02
ACD/KOC (pH 5.5): 3971.32
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 449.85
ACD/KOC (pH 7.4): 2378.76
Polar Surface Area: 50 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 237.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  20.87
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2142
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5971
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1307 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.699999 E-17 cm3/molecule-sec
      Half-Life =     0.041 Days (at 7E11 mol/cm3)
      Half-Life =     59.575 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.02
      Log Koc:  1.231 

 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 = 0.918 (BCF = 8.288)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.094E+009  hours   (4.56E+007 days)
    Half-Life from Model Lake : 1.194E+010  hours   (4.975E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00251         0.552        1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.452           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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