ChemSpider 2D Image | MFCD03087986 | C10H10N2O3S

MFCD03087986

  • Molecular FormulaC10H10N2O3S
  • Average mass238.263 Da
  • Monoisotopic mass238.041214 Da
  • ChemSpider ID1826990

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
5-((4-METHOXYPHENOXY)METHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE
5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-[(4-Méthoxyphénoxy)méthyl]-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
MFCD03087986
326014-92-0 [RN]
5-(4-Methoxy-phenoxymethyl)-[1,3,4]oxadiazole-2-thiol
5-(4-methoxyphenoxymethyl)-1,3,4-oxadiazole-2-thiol
MFCD02073835 [MDL number]

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

MLS000569267 [DBID]
SMR000154880 [DBID]
ZINC00392161 [DBID]
ZINC03331438 [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: 350.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.6±29.6 °C
Index of Refraction: 1.621
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.52
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 84 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 173.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  313.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-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:  -7.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8979
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4765
   Biowin6 (MITI Non-Linear Model):   0.3148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7568
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3717 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.79
      Log Koc:  1.107 

 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 = 1.051 (BCF = 11.24)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+006  hours   (1.101E+005 days)
    Half-Life from Model Lake : 2.883E+007  hours   (1.201E+006 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       0.00558         2.51         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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