ChemSpider 2D Image | 6-Phenyl-2,4-dihydro[1,2,3]triazolo[4,5-d][2]benzazepine | C16H12N4

6-Phenyl-2,4-dihydro[1,2,3]triazolo[4,5-d][2]benzazepine

  • Molecular FormulaC16H12N4
  • Average mass260.293 Da
  • Monoisotopic mass260.106201 Da
  • ChemSpider ID2321378

More details:

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

1,2,3-Triazolo[4,5-d][2]benzazepine, 2,4-dihydro-6-phenyl- [ACD/Index Name]
6-Phenyl-2,4-dihydro[1,2,3]triazolo[4,5-d][2]benzazepin [German] [ACD/IUPAC Name]
6-Phenyl-2,4-dihydro[1,2,3]triazolo[4,5-d][2]benzazepine [ACD/IUPAC Name]
6-Phényl-2,4-dihydro[1,2,3]triazolo[4,5-d][2]benzazépine [French] [ACD/IUPAC Name]
1,2,3-Triazolo(4,5-d)(2)benzazepine, 2,4-dihydro-6-phenyl-
2,4-Dihydro-6-phenyl-1,2,3-triazolo(4,5-d)(2)benzazepine
6-Phenyl-2,4-dihydro-1,2,3,5-tetraaza-benzo[e]azulene
6-Phenyl-2H,4H-(1,2,3)triazolo(4,5-d)(2)benzazepine
78131-59-6 [RN]

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

BRN 5961818 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 255.8±26.5 °C
Index of Refraction: 1.736
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.61
ACD/KOC (pH 5.5): 930.03
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 81.42
ACD/KOC (pH 7.4): 767.93
Polar Surface Area: 54 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 195.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  1.891
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.7524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0440
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3934 E-12 cm3/molecule-sec
      Half-Life =     1.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 1.942 (BCF = 87.43)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+006  hours   (1.587E+005 days)
    Half-Life from Model Lake : 4.155E+007  hours   (1.731E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0105          27.3         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.724           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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