ChemSpider 2D Image | Acronine | C20H19NO3

Acronine

  • Molecular FormulaC20H19NO3
  • Average mass321.370 Da
  • Monoisotopic mass321.136505 Da
  • ChemSpider ID306428

More details:






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

Acromycine
6-Methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-on [German] [ACD/IUPAC Name]
6-Methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one [ACD/IUPAC Name]
6-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-methoxy-3,3,12-trimethyl
7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-
7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6-methoxy-3,3,12-trimethyl- [ACD/Index Name]
Acronina [Spanish] [INN]
Acronine [INN] [USAN] [Wiki]
Acroninum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003018 [DBID]
AIDS-003018 [DBID]
BRN 0312954 [DBID]
C10632 [DBID]
CCRIS 6 [DBID]
CHEBI:2437 [DBID]
D02378 [DBID]
HSDB 7073 [DBID]
NCI60_003795 [DBID]
NCI-C01536 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2556 (estimated with error: 174) NIST Spectra mainlib_291222, replib_15138
    • Retention Index (Linear):

      3078 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 7008426; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chosson, E.; Verite, P.; Blanckaert, A.; Seguin, E.; Litaudon, M.; Sevenet, T., Non polar compounds from the bark of Sarcomelicope follicularis, Biochem. Syst. Ecol., 31, 2003, 1185-1188.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.5±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 720.88
ACD/KOC (pH 5.5): 3865.97
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 720.88
ACD/KOC (pH 7.4): 3865.97
Polar Surface Area: 39 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 267.2±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) =  3.98
    Log Kow (Exper. database match) =  3.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.07E-007 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):  0.5238
       log Kow used: 3.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (exp database)
  Log Kaw used:  -8.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.1889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   3.0746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5513
 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):  0.000121 Pa (9.07E-007 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4464 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.683 Min
   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): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.286 (BCF = 19.32)
       log Kow used: 3.67 (expkow database)

 Volatilization from Water:
    Henry LC:  5.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+007  hours   (7.54E+005 days)
    Half-Life from Model Lake : 1.974E+008  hours   (8.226E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000597        0.92         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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