ChemSpider 2D Image | N-Phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1,3,5-triazine-2,4-diamine | C17H15N9

N-Phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC17H15N9
  • Average mass345.361 Da
  • Monoisotopic mass345.145050 Da
  • ChemSpider ID11069281

More details:






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

1,3,5-Triazine-2,4-diamine, N2-phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]- [ACD/Index Name]
N-Phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Phényl-6-[(5-phényl-2H-tétrazol-2-yl)méthyl]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
10.1021/jm400422s

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

Density: 1.5±0.1 g/cm3
Boiling Point: 668.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 358.0±34.3 °C
Index of Refraction: 1.783
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 181.30
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 185.58
Polar Surface Area: 120 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 232.7±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  66.55
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.486E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -12.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3813
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9642  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3231
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5404 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.56E+005
      Log Koc:  5.879 

 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 = 0.780 (BCF = 6.031)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+011  hours   (1.023E+010 days)
    Half-Life from Model Lake : 2.679E+012  hours   (1.116E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.98e-005       1.69         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement