ChemSpider 2D Image | 4-benzylphthalazin-1-ol | C15H12N2O

4-benzylphthalazin-1-ol

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID535920

More details:






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

1(2H)-Phthalazinone, 4-(phenylmethyl)- [ACD/Index Name]
1-phthalazinol, 4-(phenylmethyl)-
4-Benzyl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-Benzyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-Benzyl-1(2H)-phthalazinone [ACD/IUPAC Name]
4-Benzylphthalazin-1(2H)-one
4-benzylphthalazin-1-ol
[32003-14-8]
2-Hexynoic acid ethyl ester
32003-14-8 [RN]
More...

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

CBDivE_015258 [DBID]
ChemDiv2_000142 [DBID]
MLS000530246 [DBID]
SMR000135223 [DBID]
ZINC00098246 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.82
ACD/KOC (pH 5.5): 856.72
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.82
ACD/KOC (pH 7.4): 856.71
Polar Surface Area: 41 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 195.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  13.59
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0275
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0736
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4099 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.335E+004
      Log Koc:  4.126 

 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 = 2.290 (BCF = 195)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+006  hours   (1.609E+005 days)
    Half-Life from Model Lake : 4.214E+007  hours   (1.756E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0128          16.7         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2               8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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