ChemSpider 2D Image | 3-Benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | C14H17N3

3-Benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID571742

More details:






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

3-Benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
3-Benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
3-Benzyl-6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépine [French] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[4,3-a]azepine, 6,7,8,9-tetrahydro-3-(phenylmethyl)- [ACD/Index Name]
313671-57-7 [RN]

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

IFLab1_000324 [DBID]
MLS000028290 [DBID]
SMR000037163 [DBID]
ZINC00494244 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.6±26.8 °C
Index of Refraction: 1.641
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.46
ACD/KOC (pH 5.5): 595.04
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.18
ACD/KOC (pH 7.4): 614.24
Polar Surface Area: 31 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 192.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  13.35
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0445
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1465
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 7.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.00129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4159 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.341 (BCF = 219.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      268.2  hours   (11.18 days)
    Half-Life from Model Lake :       3052  hours   (127.2 days)

 Removal In Wastewater Treatment:
    Total removal:              27.95  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.51  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           20.7         1000       
   Water     16.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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