ChemSpider 2D Image | N-[4-(Allyloxy)-3-chloro-5-methoxybenzyl]-1H-1,2,4-triazol-3-amine | C13H15ClN4O2

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

  • Molecular FormulaC13H15ClN4O2
  • Average mass294.737 Da
  • Monoisotopic mass294.088348 Da
  • ChemSpider ID1654552

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

1H-1,2,4-triazol-3-amine, N-[[3-chloro-5-methoxy-4-(2-propen-1-yloxy)phenyl]methyl]-
1H-1,2,4-Triazol-5-amine, N-[[3-chloro-5-methoxy-4-(2-propen-1-yloxy)phenyl]methyl]- [ACD/Index Name]
N-[4-(Allyloxy)-3-chlor-5-methoxybenzyl]-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-chloro-5-methoxybenzyl]-1H-1,2,4-triazol-3-amine
N-[4-(Allyloxy)-3-chloro-5-methoxybenzyl]-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-chloro-5-méthoxybenzyl]-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
(4-Allyloxy-3-chloro-5-methoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
1H-1,2,4-triazol-3-amine, N-[[3-chloro-5-methoxy-4-(2-propenyloxy)phenyl]methyl]-
708281-92-9 [RN]
AC1M3JQN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42168019 [DBID]
BAS 07017344 [DBID]
ZINC02860783 [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: 484.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.35
    ACD/KOC (pH 5.5): 649.75
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.03
    ACD/KOC (pH 7.4): 667.88
    Polar Surface Area: 72 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 222.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-007 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):  76.04
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.79 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 :   3.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0900  (months      )
   Biowin4 (Primary Survey Model) :   3.3030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0558
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2157 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 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): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4124
      Log Koc:  3.615 

 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 = 1.318 (BCF = 20.82)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+009  hours   (1.285E+008 days)
    Half-Life from Model Lake : 3.364E+010  hours   (1.401E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.85e-006       2.94         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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