ChemSpider 2D Image | AKOS BBS-00005572 | C13H11N5O

AKOS BBS-00005572

  • Molecular FormulaC13H11N5O
  • Average mass253.259 Da
  • Monoisotopic mass253.096359 Da
  • ChemSpider ID4775602

More details:

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

1,3,5-Triazino[1,2-a]benzimidazol-2-amine, 4-(2-furanyl)-1,4-dihydro- [ACD/Index Name]
1,3,5-triazino[1,2-a]benzimidazol-2-amine, 4-(2-furanyl)-4,10-dihydro-
305851-85-8 [RN]
4-(2-Furyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Furyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4-(2-Furyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
4-(2-furyl)-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-(2-Furyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-(Furan-2-Yl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-amine
AKOS BBS-00005572
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 491.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±31.5 °C
    Index of Refraction: 1.832
    Molar Refractivity: 68.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.95
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 2.53
    ACD/KOC (pH 7.4): 41.01
    Polar Surface Area: 81 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 73.4±7.0 dyne/cm
    Molar Volume: 156.1±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.409e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1368.9 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 :   8.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -11.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3932
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1512
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0767
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0420 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.036E+004
      Log Koc:  4.309 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+010  hours   (4.661E+008 days)
    Half-Life from Model Lake :  1.22E+011  hours   (5.084E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.31e-005       1.07         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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