ChemSpider 2D Image | MFCD00186053 | C11H12N4O2S

MFCD00186053

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID644007

More details:

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

[(1-Phényl-1H-tétrazol-5-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
13980-78-4 [RN]
Acetic acid, 2-[(1-phenyl-1H-tetrazol-5-yl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetate [ACD/IUPAC Name]
ETHYL 2-(1-PHENYL-1H-TETRAZOL-5-YLTHIO)ACETATE
ethyl 2-[(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)thio]acetate
Ethyl 2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetate
Ethyl-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
MFCD00186053
ACETIC ACID, [(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-, ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32010046 [DBID]
ChemDiv3_006228 [DBID]
Maybridge3_003080 [DBID]
ZINC00162509 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 425.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.2±29.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 71.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.10
    ACD/KOC (pH 5.5): 242.93
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.10
    ACD/KOC (pH 7.4): 242.93
    Polar Surface Area: 95 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 195.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1367
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9240
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7214
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 12.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9521 E-12 cm3/molecule-sec
      Half-Life =     1.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9963
      Log Koc:  3.998 

 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 = 0.344 (BCF = 2.209)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.643E+009  hours   (1.935E+008 days)
    Half-Life from Model Lake : 5.065E+010  hours   (2.111E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.7e-006        32.3         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr

    Click to predict properties on the Chemicalize site


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