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ChemSpider 2D Image | 4-(1,3-benzodioxol-5-ylmethyl)phthalazin-1-ol | C16H12N2O3

4-(1,3-benzodioxol-5-ylmethyl)phthalazin-1-ol

  • Molecular FormulaC16H12N2O3
  • Average mass280.278 Da
  • Monoisotopic mass280.084778 Da
  • ChemSpider ID13100744

More details:

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

1(2H)-Phthalazinone, 4-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
4-(1,3-Benzodioxol-5-ylméthyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylmethyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylmethyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(1,3-benzodioxol-5-ylmethyl)phthalazin-1-ol
4-(benzo[d][1,3]dioxol-5-ylmethyl)phthalazin-1(2H)-one
4-Benzo[1,3]dioxol-5-ylmethyl-2H-phthalazin-1-one
CHEMBL66433

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.83
ACD/KOC (pH 5.5): 441.90
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.83
ACD/KOC (pH 7.4): 441.89
Polar Surface Area: 60 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 195.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  6.825
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9326
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2903
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2823
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9737 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4160
      Log Koc:  3.619 

 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 = 2.338 (BCF = 217.6)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.63E+009  hours   (1.513E+008 days)
    Half-Life from Model Lake :  3.96E+010  hours   (1.65E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.000222        4.35         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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