ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-7-methoxy-6(2H)-isoquinolinone | C19H19NO4

1-(3,4-Dimethoxybenzyl)-7-methoxy-6(2H)-isoquinolinone

  • Molecular FormulaC19H19NO4
  • Average mass325.358 Da
  • Monoisotopic mass325.131409 Da
  • ChemSpider ID90597

More details:






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

1-(3,4-Dimethoxybenzyl)-7-methoxy-6(2H)-isochinolinon [German] [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-7-méthoxy-6(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-7-methoxy-6(2H)-isoquinolinone [ACD/IUPAC Name]
6(2H)-Isoquinolinone, 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy- [ACD/Index Name]
18813-63-3 [RN]
6-Demethyl Papaverine
6-hydroxypapaverine
6-Isoquinolinol, 1-((3,4-dimethoxyphenyl)methyl)-7-methoxy-
6-O-Desmethylpapaverine
PAPAVERINE, 6'-DESMETHYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC273754 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.7±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 5.96
ACD/KOC (pH 5.5): 113.21
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.36
ACD/KOC (pH 7.4): 158.95
Polar Surface Area: 57 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 260.2±5.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-009  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  2197
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.6659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2206
 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):  5.33E-005 Pa (4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0562 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.6857 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.135000 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.014 Hrs
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.8
      Log Koc:  2.774 

 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 = 0.748 (BCF = 5.595)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+009  hours   (4.191E+007 days)
    Half-Life from Model Lake : 1.097E+010  hours   (4.572E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       4.02e-005       0.569        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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