ChemSpider 2D Image | 1-Benzyl-10'H-spiro[piperidine-4,4'-[1,3,5]triazino[1,2-a]benzimidazol]-2'-amine | C20H22N6

1-Benzyl-10'H-spiro[piperidine-4,4'-[1,3,5]triazino[1,2-a]benzimidazol]-2'-amine

  • Molecular FormulaC20H22N6
  • Average mass346.429 Da
  • Monoisotopic mass346.190582 Da
  • ChemSpider ID4536080

More details:

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

1-Benzyl-10'H-spiro[piperidine-4,4'-[1,3,5]triazino[1,2-a]benzimidazol]-2'-amine [ACD/IUPAC Name]
Spiro[piperidine-4,4'(10'H)-[1,3,5]triazino[1,2-a]benzimidazol]-2'-amine, 1-(phenylmethyl)- [ACD/Index Name]
(1'-benzylspiro[10H-[1,3,5]triazino[1,2-a]benzimidazole-4,4'-piperidine]-2-yl)amine
14-benzylspiro[1H-1,3,5-triazino[3,2-a]benzimidazole-4,4'-piperidine]-2-ylamine
1-benzyl-2',4',6',8'-tetraazaspiro[piperidine-4,3'-tricyclo[7.4.0.0??,???]tridecane]-1'(9'),5',7',10',12'-pentaen-5'-amine
1'-benzylspiro[10H-[1,3,5]triazino[1,2-a]benzimidazole-4,4'-piperidine]-2-amine
1'-BENZYLSPIRO[3H-[1,3,5]TRIAZINO[1,2-A]BENZIMIDAZOLE-4,4'-PIPERIDINE]-2-AMINE
871674-81-6 [RN]

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

BAS 10258401 [DBID]
ChemDiv3_014385 [DBID]
MLS000084252 [DBID]
SMR000048752 [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: 526.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±32.9 °C
    Index of Refraction: 1.747
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 11.19
    Polar Surface Area: 69 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 249.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-010 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):  103.4
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.861E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -14.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0878
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8537  (months      )
   Biowin4 (Primary Survey Model) :   2.8030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3962
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9789
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.8803 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.075 Min
   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    :  5.595E+005
      Log Koc:  5.748 

 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 = 0.922 (BCF = 8.359)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+013  hours   (1.063E+012 days)
    Half-Life from Model Lake : 2.784E+014  hours   (1.16E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       8.77e-007       0.803        1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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