ChemSpider 2D Image | 4-Propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline | C17H24N4

4-Propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline

  • Molecular FormulaC17H24N4
  • Average mass284.399 Da
  • Monoisotopic mass284.200104 Da
  • ChemSpider ID12265224

More details:

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

4-Propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)anilin [German] [ACD/IUPAC Name]
4-Propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline [ACD/IUPAC Name]
4-Propyl-N-(6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[1,5-a]azépin-2-ylméthyl)aniline [French] [ACD/IUPAC Name]
5H-[1,2,4]Triazolo[1,5-a]azepine-2-methanamine, 6,7,8,9-tetrahydro-N-(4-propylphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 187.04
ACD/KOC (pH 5.5): 1459.00
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.81
ACD/KOC (pH 7.4): 1504.00
Polar Surface Area: 43 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 244.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 6.01E-006 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):  3.468
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4877
   Biowin2 (Non-Linear Model)     :   0.1440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2971
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6080
 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):  0.000801 Pa (6.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7588 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.676E+005
      Log Koc:  5.224 

 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 = 2.581 (BCF = 381.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+005  hours   (9102 days)
    Half-Life from Model Lake : 2.383E+006  hours   (9.93E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0295          3.68         1000       
   Water     11.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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