ChemSpider 2D Image | N,N-Dimethyl-4-{4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]-1-phthalazinyl}benzamide | C26H23N5O2

N,N-Dimethyl-4-{4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]-1-phthalazinyl}benzamide

  • Molecular FormulaC26H23N5O2
  • Average mass437.493 Da
  • Monoisotopic mass437.185181 Da
  • ChemSpider ID4663714

More details:

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

Benzamide, N,N-dimethyl-4-[4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]-1-phthalazinyl]- [ACD/Index Name]
N,N-Dimethyl-4-[4-(1-methyl-1H-benzoimidazol-2-ylmethoxy)-phthalazin-1-yl]-benzamide
N,N-Diméthyl-4-{4-[(1-méthyl-1H-benzimidazol-2-yl)méthoxy]-1-phtalazinyl}benzamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-{4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]-1-phthalazinyl}benzamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-{4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]-1-phthalazinyl}benzamide [ACD/IUPAC Name]
N,N-dimethyl-4-{4-[(1-methyl-1H-benzimidazol-2-yl)methoxy]phthalazin-1-yl}benzamide
374911-34-9 [RN]
N,N-dimethyl-4-[4-[(1-methylbenzimidazol-2-yl)methoxy]phthalazin-1-yl]benzamide

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

BAS 06612667 [DBID]
CDS1_001961 [DBID]
ChemDiv1_008361 [DBID]
DivK1c_003001 [DBID]
EU-0075716 [DBID]
MLS000587974 [DBID]
SMR000211970 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 742.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.3±3.0 kJ/mol
    Flash Point: 403.1±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 224.31
    ACD/KOC (pH 5.5): 1603.75
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.52
    ACD/KOC (pH 7.4): 1869.81
    Polar Surface Area: 73 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 345.0±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-017  (Modified Grain method)
    Subcooled liquid VP: 4.15E-014 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):  0.1063
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8813
   Biowin2 (Non-Linear Model)     :   0.8501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2234
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9450
 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):  5.53E-012 Pa (4.15E-014 mm Hg)
  Log Koa (Koawin est  ): 19.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+005 
       Octanol/air (Koa) model:  9.98E+006 
   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 = 121.3728 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 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    :  1.326E+005
      Log Koc:  5.123 

 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 = 2.109 (BCF = 128.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+014  hours   (1.897E+013 days)
    Half-Life from Model Lake : 4.966E+015  hours   (2.069E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000684        2.12         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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