ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyphthalazine | C19H20N2O4

1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyphthalazine

  • Molecular FormulaC19H20N2O4
  • Average mass340.373 Da
  • Monoisotopic mass340.142303 Da
  • ChemSpider ID145311

More details:

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

1-(3,4-Diméthoxybenzyl)-6,7-diméthoxyphtalazine [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyphthalazin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyphthalazine [ACD/IUPAC Name]
phthalazine, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-
Phthalazine, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy- [ACD/Index Name]
10089-99-3 [RN]
3-Azapapaverine
94015-05-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 188.0±19.0 °C
Index of Refraction: 1.590
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.31
ACD/KOC (pH 5.5): 511.99
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.66
ACD/KOC (pH 7.4): 527.92
Polar Surface Area: 63 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 285.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  37.78
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1678
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1396  (months      )
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.2082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5355
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 13.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  8.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6705 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.175E+004
      Log Koc:  4.856 

 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 = 1.349 (BCF = 22.35)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+009  hours   (1.471E+008 days)
    Half-Life from Model Lake : 3.851E+010  hours   (1.605E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6.48e-005       3.07         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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