ChemSpider 2D Image | 5-Methylbenzimidazo[2,1-a]phthalazine | C15H11N3

5-Methylbenzimidazo[2,1-a]phthalazine

  • Molecular FormulaC15H11N3
  • Average mass233.268 Da
  • Monoisotopic mass233.095291 Da
  • ChemSpider ID565210

More details:

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

5-Méthylbenzimidazo[2,1-a]phtalazine [French] [ACD/IUPAC Name]
5-Methylbenzimidazo[2,1-a]phthalazin [German] [ACD/IUPAC Name]
5-Methylbenzimidazo[2,1-a]phthalazine [ACD/IUPAC Name]
5-Methyl-benzo[4,5]imidazo[2,1-a]phthalazine
Benzimidazo[2,1-a]phthalazine, 5-methyl- [ACD/Index Name]
Benzo[4,5]imidazo[2,1-a]phthalazine, 5-methyl-
5-methyl-7-hydrobenzimidazolo[2,1-a]phthalazine
5-methylbenzimidazolo[2,1-a]phthalazine
5-methylbenzo[4,5]imidazo[2,1-a]phthalazine
696598-03-5 [RN]

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

A3558/0150922 [DBID]
BAS 08196604 [DBID]
MLS000076597 [DBID]
SMR000014809 [DBID]
ZINC00561784 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.36
ACD/KOC (pH 5.5): 1713.04
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.78
ACD/KOC (pH 7.4): 1752.82
Polar Surface Area: 30 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 179.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  1.789
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0339
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8095  (months      )
   Biowin4 (Primary Survey Model) :   2.7404  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1254
   Biowin6 (MITI Non-Linear Model):   0.0502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  8.21E-005 Pa (6.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2331 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2487
      Log Koc:  3.396 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.247E+006  hours   (3.853E+005 days)
    Half-Life from Model Lake : 1.009E+008  hours   (4.203E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00127         3.51         1000       
   Water     9.05            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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