ChemSpider 2D Image | 1-[(3-Hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C16H16N4O

1-[(3-Hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID2148551

More details:






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

1-(3-Hydroxy-propylamino)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[(3-Hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(3-Hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(3-Hydroxypropyl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(3-hydroxypropyl)amino]-3-methyl- [ACD/Index Name]
1-((3-hydroxypropyl)amino)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
305331-44-6 [RN]
4-[(3-hydroxypropyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
C16H16N4O
More...

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

BIM-0036681.P001 [DBID]
CBMicro_036719 [DBID]
CDS1_004975 [DBID]
ChemDiv1_019472 [DBID]
DivK1c_006015 [DBID]
EU-0001550 [DBID]
MLS000595214 [DBID]
SMR000149737 [DBID]
ZINC03901288 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 7.49
ACD/KOC (pH 5.5): 118.45
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.85
ACD/KOC (pH 7.4): 250.47
Polar Surface Area: 73 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 218.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-013  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  0.8889
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0799
 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):  7.8E-009 Pa (5.85E-011 mm Hg)
  Log Koa (Koawin est  ): 19.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  1.19E+007 
   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 =  28.6058 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.487 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    :  558.1
      Log Koc:  2.747 

 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 = 1.246 (BCF = 17.61)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.307E+014  hours   (3.461E+013 days)
    Half-Life from Model Lake : 9.063E+015  hours   (3.776E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.94e-007       8.97         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement