ChemSpider 2D Image | 2-(4-Bromophenyl)-1(2H)-phthalazinone | C14H9BrN2O

2-(4-Bromophenyl)-1(2H)-phthalazinone

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID1220130

More details:






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

1(2H)-Phthalazinone, 2-(4-bromophenyl)- [ACD/Index Name]
128174-79-8 [RN]
2-(4-Bromophényl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-(4-Bromophenyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
2-(4-bromophenyl)-1,2-dihydrophthalazin-1-one
2-(4-Bromphenyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
[128174-79-8] [RN]
2-(4-Bromo-phenyl)-2H-phthalazin-1-one
2-(4-bromophenyl)phthalazin-1(2H)-one
2-(4-bromophenyl)phthalazin-1-one
More...

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

MLS000540544 [DBID]
SMR000125802 [DBID]
ZINC01391337 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 451.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±29.3 °C
Index of Refraction: 1.681
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 187.95
ACD/KOC (pH 5.5): 1476.98
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.95
ACD/KOC (pH 7.4): 1476.98
Polar Surface Area: 33 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 197.8±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):  423.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  5.116
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -6.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.49 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7157 E-12 cm3/molecule-sec
      Half-Life =     1.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2000
      Log Koc:  3.301 

 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 = 2.342 (BCF = 219.6)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+005  hours   (9513 days)
    Half-Life from Model Lake : 2.491E+006  hours   (1.038E+005 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       0.0435          26.4         1000       
   Water     11.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.38            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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