ChemSpider 2D Image | 4-[4-(Benzylamino)-3-nitrophenyl]-1(2H)-phthalazinone | C21H16N4O3

4-[4-(Benzylamino)-3-nitrophenyl]-1(2H)-phthalazinone

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID2807189

More details:

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

1(2H)-Phthalazinone, 4-[3-nitro-4-[(phenylmethyl)amino]phenyl]- [ACD/Index Name]
4-[4-(Benzylamino)-3-nitrophényl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-[4-(Benzylamino)-3-nitrophenyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-[4-(Benzylamino)-3-nitrophenyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-[4-(benzylamino)-3-nitrophenyl]-2H-phthalazin-1-one
4-[4-(benzylamino)-3-nitrophenyl]phthalazin-1(2H)-one
797764-36-4 [RN]

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

ZINC04981299 [DBID]

    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: 1.693
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 588.92
    ACD/KOC (pH 5.5): 3345.08
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 588.89
    ACD/KOC (pH 7.4): 3344.93
    Polar Surface Area: 99 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 273.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-011 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):  7.232
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1596
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6981
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5901
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3431 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+005
      Log Koc:  5.138 

 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 = 1.822 (BCF = 66.32)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+012  hours   (4.966E+010 days)
    Half-Life from Model Lake :   1.3E+013  hours   (5.417E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000666        8.75         1000       
   Water     9.73            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement