ChemSpider 2D Image | 7,8-Dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]-1(2H)-phthalazinone | C23H28N2O5

7,8-Dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]-1(2H)-phthalazinone

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID1506065

More details:

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

1(2H)-Phthalazinone, 7,8-dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]- [ACD/Index Name]
7,8-Diméthoxy-2-[6-(4-méthoxyphénoxy)hexyl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
7,8-Dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
7,8-Dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
7,8-dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]phthalazin-1(2H)-one
7,8-dimethoxy-2-[6-(4-methoxyphenoxy)hexyl]phthalazin-1-one
797020-70-3 [RN]

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

ZINC02367496 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.4±32.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 113.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.43
    ACD/KOC (pH 5.5): 1890.89
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.43
    ACD/KOC (pH 7.4): 1890.89
    Polar Surface Area: 70 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 353.2±7.0 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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  0.2732
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0788
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0551  (months      )
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6032
   Biowin6 (MITI Non-Linear Model):   0.3839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9259
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  1.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2370 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.525E+005
      Log Koc:  5.815 

 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 = 2.881 (BCF = 760.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.756E+010  hours   (2.815E+009 days)
    Half-Life from Model Lake :  7.37E+011  hours   (3.071E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       5.29e-005       2.61         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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