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ChemSpider 2D Image | citracridone I | C20H19NO5

citracridone I

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID4589440

More details:






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

6,10-Dihydroxy-11-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-on [German] [ACD/IUPAC Name]
6,10-Dihydroxy-11-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one [ACD/IUPAC Name]
6,10-Dihydroxy-11-méthoxy-3,3,12-triméthyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one [French] [ACD/IUPAC Name]
7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,10-dihydroxy-11-methoxy-3,3,12-trimethyl-
7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,10-dihydroxy-11-methoxy-3,3,12-trimethyl- [ACD/Index Name]
81525-61-3 [RN]
citracridone I
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one
Citracridone-I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS161808 [DBID]
AIDS-161808 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 827.87
ACD/KOC (pH 5.5): 4203.65
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 118.84
ACD/KOC (pH 7.4): 603.45
Polar Surface Area: 79 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 264.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 4.66E-011 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):  112.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.533 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       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]:  1.511E-015 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)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0784  (months      )
   Biowin4 (Primary Survey Model) :   3.1108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5604
 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):  6.21E-009 Pa (4.66E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  483 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 457.7234 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.825 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.400001 E-17 cm3/molecule-sec
      Half-Life =     0.260 Days (at 7E11 mol/cm3)
      Half-Life =      6.251 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.15
      Log Koc:  1.259 

 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 = 0.011 (BCF = 1.025)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.282E+011  hours   (3.034E+010 days)
    Half-Life from Model Lake : 7.944E+012  hours   (3.31E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000297        0.515        1000       
   Water     23              1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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