Found 1025 results

Search term: MF = 'C_{15}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | 2-(4-Methoxy-3-nitro-benzylsulfanyl)-benzooxazole | C15H12N2O4S

2-(4-Methoxy-3-nitro-benzylsulfanyl)-benzooxazole

  • Molecular FormulaC15H12N2O4S
  • Average mass316.332 Da
  • Monoisotopic mass316.051788 Da
  • ChemSpider ID677306

More details:

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

2-(4-Methoxy-3-nitro-benzylsulfanyl)-benzooxazole
2-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-1,3-benzoxazole [ACD/IUPAC Name]
2-[(4-Méthoxy-3-nitrobenzyl)sulfanyl]-1,3-benzoxazole [French] [ACD/IUPAC Name]
Benzoxazole, 2-[[(4-methoxy-3-nitrophenyl)methyl]thio]- [ACD/Index Name]
2-[(4-methoxy-3-nitrobenzyl)thio]-1,3-benzoxazole
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3-benzoxazole
2-{[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}-1,3-benzoxazole
332130-06-0 [RN]
4-(benzoxazol-2-ylthiomethyl)-1-methoxy-2-nitrobenzene
More...

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

BAS 01172428 [DBID]
ZINC00262025 [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: 520.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 268.5±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 84.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 680.33
    ACD/KOC (pH 5.5): 3709.04
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 680.35
    ACD/KOC (pH 7.4): 3709.12
    Polar Surface Area: 106 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 223.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-009  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  0.7281
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.979E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4238
   Biowin2 (Non-Linear Model)     :   0.1489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2191
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0451
 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):  6.17E-005 Pa (4.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4124 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+005
      Log Koc:  5.022 

 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 = 2.673 (BCF = 471)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+009  hours   (1.151E+008 days)
    Half-Life from Model Lake : 3.013E+010  hours   (1.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       9.01e-006       3.7          1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.87            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement