ChemSpider 2D Image | {[4-Allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid | C16H19N3O5S

{[4-Allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID953145

More details:

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

{[4-Allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-Allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(2-propen-1-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide {[4-allyl-5-(3,4,5-triméthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
[4-Allyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
{[4-allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
2-[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-ylthio]acetic acid

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

BAS 01290510 [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: 582.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.1±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 278.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-011  (Modified Grain method)
    Subcooled liquid VP: 9.31E-009 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):  133.9
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0420
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5270
   Biowin6 (MITI Non-Linear Model):   0.1574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9587
 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):  1.24E-006 Pa (9.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  8.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.7067 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9830
      Log Koc:  3.993 

 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: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.562E+012  hours   (3.151E+011 days)
    Half-Life from Model Lake :  8.25E+013  hours   (3.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.8e-007        1.04         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement