ChemSpider 2D Image | (4-Nitrophenyl)(2-thioxo-1,3-benzoxazol-3(2H)-yl)methanone | C14H8N2O4S

(4-Nitrophenyl)(2-thioxo-1,3-benzoxazol-3(2H)-yl)methanone

  • Molecular FormulaC14H8N2O4S
  • Average mass300.289 Da
  • Monoisotopic mass300.020477 Da
  • ChemSpider ID601140

More details:

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

(4-Nitrophenyl)(2-thioxo-1,3-benzoxazol-3(2H)-yl)methanon [German] [ACD/IUPAC Name]
(4-Nitrophenyl)(2-thioxo-1,3-benzoxazol-3(2H)-yl)methanone [ACD/IUPAC Name]
(4-Nitrophényl)(2-thioxo-1,3-benzoxazol-3(2H)-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-nitrophenyl)(2-thioxo-3(2H)-benzoxazolyl)- [ACD/Index Name]
(4-nitrophenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
(4-Nitro-phenyl)-(2-thioxo-benzooxazol-3-yl)-methanone
3-{4-Nitrobenzoyl}
3-{4-nitrobenzoyl}-1,3-benzoxazole-2(3H)-thione
37442-00-5 [RN]
4-nitrophenyl 2-thioxo(3-hydrobenzoxazol-3-yl) ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0629/0029189 [DBID]
AG-205/33106020 [DBID]
ZINC00059743 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 488.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.9±29.3 °C
    Index of Refraction: 1.750
    Molar Refractivity: 77.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.52
    ACD/KOC (pH 5.5): 501.14
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.52
    ACD/KOC (pH 7.4): 501.14
    Polar Surface Area: 107 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 87.1±5.0 dyne/cm
    Molar Volume: 190.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  36.71
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.2549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1764
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7093
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.0766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4045 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.53
      Log Koc:  1.629 

 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 = 1.223 (BCF = 16.71)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+007  hours   (1.705E+006 days)
    Half-Life from Model Lake : 4.463E+008  hours   (1.86E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00801         22.5         1000       
   Water     16.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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