ChemSpider 2D Image | 1-(2,5-Dimethoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone | C12H14N4O3S

1-(2,5-Dimethoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID568985

More details:

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

1-(2,5-Dimethoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone
1-(2,5-Dimethoxyphenyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-2-[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanone
483349-61-7 [RN]

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

ASN 03156002 [DBID]
MLS000068148 [DBID]
SMR000002047 [DBID]
ZINC00419653 [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: 492.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.5±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 165.49
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.83
    ACD/KOC (pH 7.4): 165.50
    Polar Surface Area: 104 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 215.9±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.44E-006 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):  1491
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  0.000459 Pa (3.44E-006 mm Hg)
  Log Koa (Koawin est  ): 12.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00654 
       Octanol/air (Koa) model:  0.437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8605 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1665
      Log Koc:  3.221 

 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 = -0.685 (BCF = 0.2067)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.675E+009  hours   (2.365E+008 days)
    Half-Life from Model Lake : 6.191E+010  hours   (2.579E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.93e-006       10.3         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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