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ChemSpider 2D Image | 2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide | C10H10N2O2S

2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID782232

More details:

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

2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(6-Méthyl-1,3-benzoxazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-methyl-2-benzoxazolyl)thio]- [ACD/Index Name]
2-(6-Methyl-benzooxazol-2-ylsulfanyl)-acetamide
2-(6-methylbenzoxazol-2-ylthio)acetamide
2-[(6-methyl-1,3-benzoxazol-2-yl)thio]acetamide
634167-87-6 [RN]
AC1LHX9Z
AGN-PC-0JXQ3A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/41547577 [DBID]
BAS 05590129 [DBID]
ZINC00471172 [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: 433.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±29.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 60.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.37
    ACD/KOC (pH 5.5): 145.39
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 145.39
    Polar Surface Area: 94 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 66.3±5.0 dyne/cm
    Molar Volume: 163.0±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  2464
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5790.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9066
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.1292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3639
 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):  0.000612 Pa (4.59E-006 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0049 
       Octanol/air (Koa) model:  38.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6369 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4101
      Log Koc:  3.613 

 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 = 0.322 (BCF = 2.098)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+011  hours   (1.082E+010 days)
    Half-Life from Model Lake : 2.834E+012  hours   (1.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.97e-008       6.48         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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