ChemSpider 2D Image | MFCD00790657 | C14H17N3

MFCD00790657

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID746125

More details:






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

3-(4-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-5H-(1,2,4)TRIAZOLO(4,3-A)AZEPINE
3-(4-Methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
3-(4-Méthylphényl)-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-(4-methylphenyl)- [ACD/Index Name]
MFCD00790657

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

MLS000569385 [DBID]
SMR000154962 [DBID]
ZINC00396014 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±26.8 °C
Index of Refraction: 1.642
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.79
ACD/KOC (pH 5.5): 1041.97
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.64
ACD/KOC (pH 7.4): 1049.68
Polar Surface Area: 31 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 191.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-006  (Modified Grain method)
    Subcooled liquid VP: 6.34E-005 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):  11.95
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.7181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5193
 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):  0.00845 Pa (6.34E-005 mm Hg)
  Log Koa (Koawin est  ): 7.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9252 E-12 cm3/molecule-sec
      Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.060 

 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 = 2.384 (BCF = 242.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      282.7  hours   (11.78 days)
    Half-Life from Model Lake :       3210  hours   (133.7 days)

 Removal In Wastewater Treatment:
    Total removal:              30.62  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.18  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.733           23.5         1000       
   Water     16.6            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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