ChemSpider 2D Image | Coralyne | C22H22NO4

Coralyne

  • Molecular FormulaC22H22NO4
  • Average mass364.414 Da
  • Monoisotopic mass364.154327 Da
  • ChemSpider ID21795

  • Charge - Charge

More details:

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

2,3,10,11-Tetramethoxy-8-methylisochinolino[3,2-a]isochinolinium [German] [ACD/IUPAC Name]
2,3,10,11-Tetramethoxy-8-methylisoquino[3,2-a]isoquinolinium
2,3,10,11-Tétraméthoxy-8-méthylisoquinoléino[3,2-a]isoquinoléinium [French] [ACD/IUPAC Name]
2,3,10,11-Tetramethoxy-8-methylisoquinolino[3,2-a]isoquinolinium [ACD/IUPAC Name]
6872-73-7 [RN]
Coralyne
Dibenzo[a,g]quinolizinium, 2,3,10,11-tetramethoxy-8-methyl- [ACD/Index Name]
2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
38989-37-6 [RN]
38989-38-7 [RN]

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

AIDS012260 [DBID]
AIDS-012260 [DBID]
DivK1c_006699 [DBID]
KBio1_001643 [DBID]
KBio2_001602 [DBID]
KBio2_004170 [DBID]
KBio2_006738 [DBID]
KBio3_001755 [DBID]
KBioGR_002332 [DBID]
KBioSS_001602 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.01861
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.1857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1901
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 17.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4544 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+006
      Log Koc:  6.305 

 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 = 3.199 (BCF = 1583)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.096E+005  hours   (4566 days)
    Half-Life from Model Lake : 1.196E+006  hours   (4.981E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00943         1.26         1000       
   Water     4.12            4.32e+003    1000       
   Soil      73              8.64e+003    1000       
   Sediment  22.8            3.89e+004    0          
     Persistence Time: 5.96e+003 hr

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