ChemSpider 2D Image | N-(4-Nitrophenyl)-2-(3-oxo-2-thiomorpholinyl)acetamide | C12H13N3O4S

N-(4-Nitrophenyl)-2-(3-oxo-2-thiomorpholinyl)acetamide

  • Molecular FormulaC12H13N3O4S
  • Average mass295.314 Da
  • Monoisotopic mass295.062683 Da
  • ChemSpider ID4152009

More details:

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

2-Thiomorpholineacetamide, N-(4-nitrophenyl)-3-oxo- [ACD/Index Name]
N-(4-Nitrophenyl)-2-(3-oxo-2-thiomorpholinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-(3-oxo-2-thiomorpholinyl)acetamide [ACD/IUPAC Name]
N-(4-Nitrophényl)-2-(3-oxo-2-thiomorpholinyl)acétamide [French] [ACD/IUPAC Name]
777869-06-4 [RN]
N-(4-nitrophenyl)-2-(3-oxo(1,4-thiazaperhydroin-2-yl))acetamide
N-(4-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
N-(4-Nitro-phenyl)-2-(3-oxo-thiomorpholin-2-yl)-acetamide

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

A3961/0168806 [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: 678.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.9±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.73
    ACD/KOC (pH 5.5): 89.25
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.73
    ACD/KOC (pH 7.4): 89.25
    Polar Surface Area: 129 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 208.8±3.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  556.5
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.642E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.8441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0700
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4158 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.3
      Log Koc:  2.551 

 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 = 0.184 (BCF = 1.529)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+013  hours   (5.214E+011 days)
    Half-Life from Model Lake : 1.365E+014  hours   (5.688E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.3e-007        3.7          1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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