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Search term: MF = 'C_{12}H_{14}N_{4}O_{3}S'

ChemSpider 2D Image | 2-Phenoxyethyl [(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetate | C12H14N4O3S

2-Phenoxyethyl [(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetate

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID1349599

More details:






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

[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acétate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-Phenoxyethyl [(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetate [ACD/IUPAC Name]
2-Phenoxyethyl [(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
2-Phenoxyethyl-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-, 2-phenoxyethyl ester [ACD/Index Name]
2-phenoxyethyl 2-((5-amino-4H-1,2,4-triazol-3-yl)thio)acetate
2-phenoxyethyl 2-((5-imino-2,5-dihydro-1H-1,2,4-triazol-3-yl)thio)acetate
2-phenoxyethyl 2-(5-amino-4H-1,2,4-triazol-3-ylthio)acetate
2-phenoxyethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
819835-55-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01978361 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.3±31.8 °C
Index of Refraction: 1.638
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.86
ACD/KOC (pH 5.5): 138.05
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.84
ACD/KOC (pH 7.4): 137.60
Polar Surface Area: 128 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 208.0±5.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (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):  288.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4071
   Biowin6 (MITI Non-Linear Model):   0.1766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7271
 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  ): 16.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  2.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7084 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.924 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    :  1180
      Log Koc:  3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.457E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.321  days   
  Kb Half-Life at pH 7:      23.205  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.799 (BCF = 6.291)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.672E+012  hours   (1.947E+011 days)
    Half-Life from Model Lake : 5.097E+013  hours   (2.124E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.59e-008       7.85         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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