ChemSpider 2D Image | Xanthaline | C20H19NO5

Xanthaline

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID87524

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

(6,7-Dimethoxy-1-isochinolinyl)(3,4-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-1-isoquinoléinyl)(3,4-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanone [ACD/IUPAC Name]
(6,7-Dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanone
208-331-4 [EINECS]
522-57-6 [RN]
6,7-Dimethoxy-1-isoquinolyl 3,4-Dimethoxyphenyl Ketone
6,7-Dimethoxy-1-veratroylisoquinoline
Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl
Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L8825LX0F5 [DBID]
NSC 94266 [DBID]
NSC94266 [DBID]
UNII:L8825LX0F5 [DBID]
UNII-L8825LX0F5 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.50
ACD/KOC (pH 5.5): 663.78
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.52
ACD/KOC (pH 7.4): 664.01
Polar Surface Area: 67 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 290.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  36.53
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1138
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1633  (months      )
   Biowin4 (Primary Survey Model) :   3.6242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6187
   Biowin6 (MITI Non-Linear Model):   0.3468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1700
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 15.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5393 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.316E+004
      Log Koc:  4.800 

 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 = 0.452 (BCF = 2.83)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.62E+011  hours   (1.509E+010 days)
    Half-Life from Model Lake :  3.95E+012  hours   (1.646E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.97e-007       3.64         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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