ChemSpider 2D Image | 5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione | C9H8N2O2S

5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID655721

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(2-methoxyphenyl)- [ACD/Index Name]
5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(2-Méthoxyphényl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
69844-25-3 [RN]
5-(2-Methoxy-phenyl)-[1,3,4]oxadiazole-2-thiol
5-(2-Methoxy-phenyl)-3H-[1,3,4]oxadiazole-2-thione
5-(2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
5-[2-(methyloxy)phenyl]-1,3,4-oxadiazole-2(3H)-thione
70617-44-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11972829 [DBID]
BAS 00750718 [DBID]
BIM-0010608.P001 [DBID]
CBMicro_010771 [DBID]
ChemDiv2_001145 [DBID]
EU-0079429 [DBID]
MLS000061368 [DBID]
SMR000070627 [DBID]
ZINC00197930 [DBID]
ZINC03886693 [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: 299.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.1±27.9 °C
Index of Refraction: 1.650
Molar Refractivity: 54.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.45
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 75 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 150.7±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  476.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -6.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3212
   Biowin6 (MITI Non-Linear Model):   0.1593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 8.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6272 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.23
      Log Koc:  1.236 

 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 = 1.032 (BCF = 10.76)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+005  hours   (7319 days)
    Half-Life from Model Lake : 1.916E+006  hours   (7.985E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0384          2.86         1000       
   Water     20.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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