ChemSpider 2D Image | (1E)-N-{3,5-Bis[(1S)-1-(2-methoxyethoxy)ethyl]-4H-1,2,4-triazol-4-yl}-2,2-dimethoxyethanimine | C16H30N4O6

(1E)-N-{3,5-Bis[(1S)-1-(2-methoxyethoxy)ethyl]-4H-1,2,4-triazol-4-yl}-2,2-dimethoxyethanimine

  • Molecular FormulaC16H30N4O6
  • Average mass374.433 Da
  • Monoisotopic mass374.216522 Da
  • ChemSpider ID8197867

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1E)-N-{3,5-Bis[(1S)-1-(2-methoxyethoxy)ethyl]-4H-1,2,4-triazol-4-yl}-2,2-dimethoxyethanimin [German] [ACD/IUPAC Name]
(1E)-N-{3,5-Bis[(1S)-1-(2-methoxyethoxy)ethyl]-4H-1,2,4-triazol-4-yl}-2,2-dimethoxyethanimine [ACD/IUPAC Name]
(1E)-N-{3,5-Bis[(1S)-1-(2-méthoxyéthoxy)éthyl]-4H-1,2,4-triazol-4-yl}-2,2-diméthoxyéthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-2,2-dimethoxyethylidene]-3,5-bis[(1S)-1-(2-methoxyethoxy)ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 94.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.38
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.40
Polar Surface Area: 98 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 320.3±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) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-008  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  2.34e+005
       log Kow used: -2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -14.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5149
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3137
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3464
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5719 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+013  hours   (5.483E+011 days)
    Half-Life from Model Lake : 1.435E+014  hours   (5.981E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.64e-009       3.86         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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