ChemSpider 2D Image | MFCD02076516 | C14H18N4O3

MFCD02076516

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID4504790
  • Double-bond stereo - Double-bond stereo


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

(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(2,4,6-trimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(2,4,6-trimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(3,5-Diméthyl-4H-1,2,4-triazol-4-yl)-1-(2,4,6-triméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
303095-42-3 [RN]
4H-1,2,4-Triazol-4-amine, 3,5-dimethyl-N-[(1E)-(2,4,6-trimethoxyphenyl)methylene]- [ACD/Index Name]
MFCD02076516
N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-N-[(E)-(2,4,6-trimethoxyphenyl)methylidene]amine
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(2,4,6-trimethoxyphenyl)methanimine
2-[(1E)-2-(3,5-dimethyl(1,2,4-triazol-4-yl))-2-azavinyl]-1,3,5-trimethoxybenzene
3,5-dimethyl-N-(2,4,6-trimethoxybenzylidene)-4H-1,2,4-triazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0044331.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.05
ACD/KOC (pH 5.5): 192.75
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.35
ACD/KOC (pH 7.4): 198.02
Polar Surface Area: 71 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 241.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  418.5
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1300.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1144
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5250
   Biowin6 (MITI Non-Linear Model):   0.3291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2301
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7008 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.101E+004
      Log Koc:  4.708 

 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 = 0.674 (BCF = 4.718)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+007  hours   (1.539E+006 days)
    Half-Life from Model Lake : 4.031E+008  hours   (1.679E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000236        1.25         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

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