ChemSpider 2D Image | 4-Cyano-1-{[3-(dimethylamino)propyl]amino}-3-methyl-2-propyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium | C21H28N5

4-Cyano-1-{[3-(dimethylamino)propyl]amino}-3-methyl-2-propyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium

  • Molecular FormulaC21H28N5
  • Average mass350.480 Da
  • Monoisotopic mass350.233917 Da
  • ChemSpider ID1606414
  • Charge - Charge


More details:






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

4-Cyan-1-{[3-(dimethylamino)propyl]amino}-3-methyl-2-propyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium [German] [ACD/IUPAC Name]
4-Cyano-1-{[3-(dimethylamino)propyl]amino}-3-methyl-2-propyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium [ACD/IUPAC Name]
4-Cyano-1-{[3-(diméthylamino)propyl]amino}-3-méthyl-2-propyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium [French] [ACD/IUPAC Name]
5H-Pyrido[1,2-a][3,1]benzimidazol-10-ium, 4-cyano-1-[[3-(dimethylamino)propyl]amino]-3-methyl-2-propyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-008 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):  0.06726
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -16.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3243
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6679  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6350  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4416
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8044
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 22.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  4.52E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.9116 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.202 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+005
      Log Koc:  5.316 

 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 = 3.442 (BCF = 2770)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+015  hours   (1.432E+014 days)
    Half-Life from Model Lake : 3.748E+016  hours   (1.562E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       1.86e-011       0.873        1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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