ChemSpider 2D Image | 1-Azepanyl(1-methyl-1H-benzotriazol-5-yl)methanone | C14H18N4O

1-Azepanyl(1-methyl-1H-benzotriazol-5-yl)methanone

  • Molecular FormulaC14H18N4O
  • Average mass258.319 Da
  • Monoisotopic mass258.148071 Da
  • ChemSpider ID568352

More details:

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

1-Azepanyl(1-methyl-1H-benzotriazol-5-yl)methanon [German] [ACD/IUPAC Name]
1-Azepanyl(1-methyl-1H-benzotriazol-5-yl)methanone [ACD/IUPAC Name]
1-Azépanyl(1-méthyl-1H-benzotriazol-5-yl)méthanone [French] [ACD/IUPAC Name]
Azepan-1-yl-(1-methyl-1H-benzotriazol-5-yl)-methanone
Methanone, (hexahydro-1H-azepin-1-yl)(1-methyl-1H-1,2,3-benzotriazol-5-yl)- [ACD/Index Name]
5-(1-azepanylcarbonyl)-1-methyl-1H-1,2,3-benzotriazole
722469-17-2 [RN]
AC1LCP9G
AGN-PC-0JUF6W
azaperhydroepinyl 1-methylbenzotriazol-5-yl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42307243 [DBID]
BAS 07212067 [DBID]
MLS000076037 [DBID]
SMR000014270 [DBID]
ZINC00479804 [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: 468.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 237.0±21.2 °C
    Index of Refraction: 1.664
    Molar Refractivity: 74.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.80
    ACD/KOC (pH 5.5): 151.47
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.80
    ACD/KOC (pH 7.4): 151.47
    Polar Surface Area: 51 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 199.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-008  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  716
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -9.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2137
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8177
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1201 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+004
      Log Koc:  4.096 

 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 = 0.628 (BCF = 4.244)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+008  hours   (4.618E+006 days)
    Half-Life from Model Lake : 1.209E+009  hours   (5.038E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000118        8.25         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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