ChemSpider 2D Image | 1-Chloro-4-(4-methoxyphenyl)phthalazine | C15H11ClN2O

1-Chloro-4-(4-methoxyphenyl)phthalazine

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID2052817

More details:

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

128615-83-8 [RN]
1-Chlor-4-(4-methoxyphenyl)phthalazin [German] [ACD/IUPAC Name]
1-Chloro-4-(4-méthoxyphényl)phtalazine [French] [ACD/IUPAC Name]
1-Chloro-4-(4-methoxyphenyl)phthalazine [ACD/IUPAC Name]
Phthalazine, 1-chloro-4-(4-methoxyphenyl)- [ACD/Index Name]
1-Chloro-4-(4-methoxy-phenyl)-phthalazine
MFCD03030035 [MDL number]
VS-00409

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

ZINC02505846 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 240.5±27.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 428.39
    ACD/KOC (pH 5.5): 2663.53
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 428.44
    ACD/KOC (pH 7.4): 2663.84
    Polar Surface Area: 35 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 211.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  15.08
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5682
   Biowin2 (Non-Linear Model)     :   0.3537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1743
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  7.69E-005 Pa (5.77E-007 mm Hg)
  Log Koa (Koawin est  ): 9.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.000411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.585 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3763 E-12 cm3/molecule-sec
      Half-Life =     0.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9038
      Log Koc:  3.956 

 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 = 2.076 (BCF = 119.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+004  hours   (674.7 days)
    Half-Life from Model Lake : 1.768E+005  hours   (7366 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.281           16.7         1000       
   Water     14.4            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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