ChemSpider 2D Image | 4-(4-chlorobenzyl)phthalazin-1-ol | C15H11ClN2O

4-(4-chlorobenzyl)phthalazin-1-ol

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID94297

More details:

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

1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]- [ACD/Index Name]
258-445-3 [EINECS]
4-(4-Chlorbenzyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Chlorobenzyl)phthalazin-1(2H)-one
4-(4-chlorobenzyl)phthalazin-1-ol
4-[(4-chlorophenyl)methyl]-1(2h)-phthalazinone
53242-88-9 [RN]
[53242-88-9] [RN]
More...

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

56DW142LLX [DBID]
AIDS368012 [DBID]
AIDS-368012 [DBID]
MLS000547504 [DBID]
SMR000113649 [DBID]
UNII:56DW142LLX [DBID]
UNII-56DW142LLX [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 75.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.79
    ACD/KOC (pH 5.5): 1923.21
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.78
    ACD/KOC (pH 7.4): 1923.17
    Polar Surface Area: 41 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 204.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  2.461
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4909
   Biowin2 (Non-Linear Model)     :   0.0933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0770
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4514
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2359 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.163E+004
      Log Koc:  4.335 

 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 = 2.786 (BCF = 611.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.601E+006  hours   (2.334E+005 days)
    Half-Life from Model Lake :  6.11E+007  hours   (2.546E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0239          21           1000       
   Water     10.1            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.12            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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