ChemSpider 2D Image | 2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one | C7H11N3O

2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID572276

More details:

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

2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-on [German] [ACD/IUPAC Name]
2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one [ACD/IUPAC Name]
2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azépin-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazolo[4,3-a]azepin-3-one, 2,5,6,7,8,9-hexahydro- [ACD/Index Name]
[27182-43-0] [RN]
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
27182-43-0 [RN]
2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
3H-1,2,4-Triazolo[4,3-a]azepin-3-one,2,5,6,7,8,9-hexahydro-
5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ol
More...

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

MLS000027725 [DBID]
SMR000039184 [DBID]
ZINC01786933 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.08
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.32
Polar Surface Area: 45 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 105.6±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  4941
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3550
   Biowin6 (MITI Non-Linear Model):   0.3287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3624 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.1
      Log Koc:  2.312 

 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 = 0.357 (BCF = 2.275)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.386E+005  hours   (1.411E+004 days)
    Half-Life from Model Lake : 3.694E+006  hours   (1.539E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0451          20.8         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 629 hr

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