ChemSpider 2D Image | 8422595 | C13H22N4O3S

8422595

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID77849

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{[1-(Diméthylcarbamoyl)-3-(2-méthyl-2-propanyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
112143-82-5 [RN]
8422595
Acetic acid, ((1-[(dimethylamino)carbonyl]-3-(1,1-dimethylethyl)-1H-1,2,4-triazol-5-yl)thio)-, ethyl ester
acetic acid, [[1-[(dimethylamino)carbonyl]-3-(1,1-dimethylethyl)-1H-1,2,4-triazol-5-yl]thio]-, ethyl ester
Acetic acid, 2-[[1-[(dimethylamino)carbonyl]-3-(1,1-dimethylethyl)-1H-1,2,4-triazol-5-yl]thio]-, ethyl ester [ACD/Index Name]
Aphistar
B4914SW93T
Ethyl (3-tert-Butyl-1-dimethylcarbamoyl-1H-1,2,4-triazol-5-ylthio)acetate
Ethyl [[1-[(Dimethylamino)carbonyl]-3-(1,1-dimethylethyl)-1H-1,2,4-triazol-5-yl]thio]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RH 7988 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Chemodex T0123
    • Chemical Class:

      A triazole insecticide that is 1<element>H</element>-1,2,4-triazole which is substituted at positions 1, 3, and 5 by <element>N</element>,<element>N</element>-dimethylaminocarbonyl, <ital>tert</ital>- butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. ChEBI CHEBI:38576

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±29.3 °C
Index of Refraction: 1.561
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.51
ACD/KOC (pH 5.5): 323.36
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.51
ACD/KOC (pH 7.4): 323.37
Polar Surface Area: 103 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 260.2±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) =  2.39
    Log Kow (Exper. database match) =  2.69
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    MP  (exp database):  53 deg C
    BP  (exp database):  >280 @ 760 mm Hg deg C
    VP  (exp database):  1.20E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.27E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.98
       log Kow used: 2.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  433 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9745.1 mg/L
    Wat Sol (Exper. database match) =  433.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.15E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (exp database)
  Log Kaw used:  -7.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5881
   Biowin2 (Non-Linear Model)     :   0.7110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2894
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2483
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6371 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1009
      Log Koc:  3.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.371 (BCF = 23.51)
       log Kow used: 2.69 (expkow database)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.027E+005  hours   (3.761E+004 days)
    Half-Life from Model Lake : 9.848E+006  hours   (4.103E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00917         12.4         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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