ChemSpider 2D Image | N-[2-(Allyloxy)-3-ethoxybenzyl]-1H-1,2,4-triazol-5-amine | C14H18N4O2

N-[2-(Allyloxy)-3-ethoxybenzyl]-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC14H18N4O2
  • Average mass274.318 Da
  • Monoisotopic mass274.142975 Da
  • ChemSpider ID1653740

More details:

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

1H-1,2,4-Triazol-5-amine, N-[[3-ethoxy-2-(2-propen-1-yloxy)phenyl]methyl]- [ACD/Index Name]
N-[2-(Allyloxy)-3-ethoxybenzyl]-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
N-[2-(Allyloxy)-3-ethoxybenzyl]-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
N-[2-(Allyloxy)-3-éthoxybenzyl]-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
(2-allyloxy-3-ethoxy-benzyl)-(1H-1,2,4-triazol-5-yl)amine
1H-1,2,4-triazol-3-amine, N-[[3-ethoxy-2-(2-propenyloxy)phenyl]methyl]-
1H-1,2,4-triazol-3-yl[(3-ethoxy-2-prop-2-enyloxyphenyl)methyl]amine
708251-99-4 [RN]
AC1M3HU4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42168014 [DBID]
BAS 07017340 [DBID]
MLS000122610 [DBID]
SMR000120104 [DBID]
ZINC02859613 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.60
    ACD/KOC (pH 5.5): 389.62
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.58
    ACD/KOC (pH 7.4): 402.57
    Polar Surface Area: 72 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 227.0±3.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  134.7
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.406E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.8459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2771
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2658 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4697
      Log Koc:  3.672 

 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 = 1.200 (BCF = 15.86)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+009  hours   (6.919E+007 days)
    Half-Life from Model Lake : 1.811E+010  hours   (7.548E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       8.5e-006        2.41         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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