Found 1771 results

Search term: MF = 'C_{17}H_{14}BrN_{3}O_{2}'
ChemSpider 2D Image | N-(2-Bromophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide | C17H14BrN3O2

N-(2-Bromophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide

  • Molecular FormulaC17H14BrN3O2
  • Average mass372.216 Da
  • Monoisotopic mass371.026947 Da
  • ChemSpider ID1092800

More details:

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

1-Phthalazineacetamide, N-(2-bromophenyl)-3,4-dihydro-3-methyl-4-oxo- [ACD/Index Name]
N-(2-Bromophényl)-2-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Bromophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide [ACD/IUPAC Name]
N-(2-Bromphenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamid [German] [ACD/IUPAC Name]
434292-67-8 [RN]
AC1LP9IX
AGN-PC-0K3CMU
AKOS000457529
AP-853/41818375
IXBCVTFHJJTEAP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0099050 [DBID]
ZINC01127707 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.85
    ACD/KOC (pH 5.5): 635.48
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.85
    ACD/KOC (pH 7.4): 635.46
    Polar Surface Area: 62 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 247.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  12.94
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.2204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.3626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0138
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5488
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8940 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3900
      Log Koc:  3.591 

 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 = 1.595 (BCF = 39.34)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+009  hours   (1.405E+008 days)
    Half-Life from Model Lake : 3.678E+010  hours   (1.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00196         10.7         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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