ChemSpider 2D Image | 4-(2-Chloro-5-nitrophenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine | C15H11ClN6O2

4-(2-Chloro-5-nitrophenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine

  • Molecular FormulaC15H11ClN6O2
  • Average mass342.740 Da
  • Monoisotopic mass342.063202 Da
  • ChemSpider ID4805815

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-chloro-5-nitrophenyl)-4,10-dihydro- [ACD/Index Name]
13-(2-chloro-5-nitrophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0²,?]trideca-2,4,6,8,11-pentaen-11-amine
4-(2-Chlor-5-nitrophenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Chloro-5-nitrophenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4-(2-Chloro-5-nitrophényl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
774560-40-6 [RN]
4-(2-chloro-5-nitrophenyl)-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine
4-(2-Chloro-5-nitrophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-(2-Chloro-5-nitrophenyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-amine
4-(2-Chloro-5-nitro-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 525.4±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: 271.6±32.9 °C
    Index of Refraction: 1.837
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 4.61
    ACD/KOC (pH 5.5): 57.11
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 34.63
    ACD/KOC (pH 7.4): 428.57
    Polar Surface Area: 112 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 81.0±7.0 dyne/cm
    Molar Volume: 196.4±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  202.2
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.861 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 :   2.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -14.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1368
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   2.9711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6930
 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):  5.92E-008 Pa (4.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.7 
       Octanol/air (Koa) model:  526 
   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 = 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
   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    :  7.159E+004
      Log Koc:  4.855 

 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 = 0.328 (BCF = 2.127)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.442E+012  hours   (1.851E+011 days)
    Half-Life from Model Lake : 4.846E+013  hours   (2.019E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.82e-006       1.07         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement