ChemSpider 2D Image | MFCD00817995 | C18H18N4O2S

MFCD00817995

  • Molecular FormulaC18H18N4O2S
  • Average mass354.426 Da
  • Monoisotopic mass354.115051 Da
  • ChemSpider ID4500441

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[3-(Benzylsulfanyl)-4H-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[3-(Benzylsulfanyl)-4H-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-[3-(Benzylsulfanyl)-4H-1,2,4-triazol-4-yl]-1-(3,4-diméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-[(phenylmethyl)thio]- [ACD/Index Name]
MFCD00817995
(1E)-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
(3-Benzylsulfanyl-[1,2,4]triazol-4-yl)-(3,4-dimethoxy-benzylidene)-amine
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3,4-dimethoxyphenyl)methanimine
3-(benzylsulfanyl)-N-(3,4-dimethoxybenzylidene)-4H-1,2,4-triazol-4-amine
More...

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

AG-690/11383073 [DBID]
BIM-0031023.P001 [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: 550.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.82
    ACD/KOC (pH 5.5): 1361.82
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.87
    ACD/KOC (pH 7.4): 1362.20
    Polar Surface Area: 87 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 287.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  17.9
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9707
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5048 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.505E+005
      Log Koc:  5.875 

 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 = 1.565 (BCF = 36.75)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+009  hours   (5.201E+007 days)
    Half-Life from Model Lake : 1.362E+010  hours   (5.674E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.37e-005       4.24         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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