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Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 1-(4-Methoxy-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}phenyl)ethanone | C13H14N2O2S2

1-(4-Methoxy-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}phenyl)ethanone

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID585499

More details:

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

1-(4-Methoxy-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxy-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}phenyl)ethanone [ACD/IUPAC Name]
1-(4-Méthoxy-3-{[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]méthyl}phényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-methoxy-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]phenyl]- [ACD/Index Name]
1-(4-METHOXY-3-([(5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANYL]METHYL)PHENYL)ETHAN-1-ONE
1-(4-methoxy-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}phenyl)ethanone
1-acetyl-4-methoxy-3-[(5-methyl(1,3,4-thiadiazol-2-ylthio))methyl]benzene

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

A2370/0100164 [DBID]
EU-0073539 [DBID]
MLS000112727 [DBID]
SMR000108637 [DBID]
ZINC00034326 [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: 493.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.2±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.06
ACD/KOC (pH 5.5): 479.68
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.06
ACD/KOC (pH 7.4): 479.68
Polar Surface Area: 106 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 224.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  153.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.858E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.7687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2023
 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):  0.000119 Pa (8.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9353 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.2
      Log Koc:  2.604 

 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 = 0.204 (BCF = 1.6)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+009  hours   (9.6E+007 days)
    Half-Life from Model Lake : 2.513E+010  hours   (1.047E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.57e-006       7.8          1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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