ChemSpider 2D Image | 1'-Amino-1-benzyl-5'H-spiro[piperidine-4,3'-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile | C24H22N6

1'-Amino-1-benzyl-5'H-spiro[piperidine-4,3'-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile

  • Molecular FormulaC24H22N6
  • Average mass394.472 Da
  • Monoisotopic mass394.190582 Da
  • ChemSpider ID2232299

More details:

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

1'-Amino-1-benzyl-5'H-spiro[piperidine-4,3'-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile [ACD/IUPAC Name]
Spiro[piperidine-4,3'(5'H)-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile, 1'-amino-1-(phenylmethyl)- [ACD/Index Name]
1-amino-14-benzylspiro[3,5,10-trihydropyridino[1,2-a]benzimidazole-3,4'-piperidine]-2,4-dicarbonitrile
1-amino-1'-benzylspiro[5H-pyrido[1,2-a]benzimidazole-3,4'-piperidine]-2,4-dicarbonitrile
708292-72-2 [RN]
AC1MGE1W
AGN-PC-0KN27S
CHEMBL1322128
MLS002546850

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

BAS 08978497 [DBID]
MLS000050330 [DBID]
SMR000077572 [DBID]
TimTec1_008076 [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: 623.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.7±31.5 °C
    Index of Refraction: 1.733
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 28.22
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 45.91
    ACD/KOC (pH 7.4): 502.27
    Polar Surface Area: 92 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 78.8±5.0 dyne/cm
    Molar Volume: 286.6±5.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  203.1
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.188E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -13.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.8217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3585  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4474
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8765
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (Koawin est  ): 15.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  2.3E+003 
   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 = 159.7126 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   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    :  1.142E+006
      Log Koc:  6.058 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+012  hours   (9.519E+010 days)
    Half-Life from Model Lake : 2.492E+013  hours   (1.038E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       3.78e-005       1.61         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr

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