ChemSpider 2D Image | N-(2-Methyl-5-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide | C21H18N2O3S

N-(2-Methyl-5-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC21H18N2O3S
  • Average mass378.444 Da
  • Monoisotopic mass378.103821 Da
  • ChemSpider ID2160155

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

Benzeneacetamide, N-(2-methyl-5-nitrophenyl)-α-(phenylthio)- [ACD/Index Name]
N-(2-Methyl-5-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
335398-14-6 [RN]
CKPQQFHSOGQYLA-UHFFFAOYSA-N
MFCD02039203
N-(2-methyl-5-nitrophenyl)-2-phenyl-2-(phenylthio)acetamide
N-(2-methyl-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
N-(2-Methyl-5-nitro-phenyl)-2-phenyl-2-phenylsulfanyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432905 [DBID]
BAS 02257918 [DBID]
MLS000569109 [DBID]
SMR000177521 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 107.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8731.25
    ACD/KOC (pH 5.5): 23046.88
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8731.13
    ACD/KOC (pH 7.4): 23046.58
    Polar Surface Area: 100 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 288.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.06E-010 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):  0.08833
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -12.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.8800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1082  (months      )
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3362
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0888
 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):  6.75E-008 Pa (5.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.5 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0116 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.178E+005
      Log Koc:  5.338 

 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 = 3.162 (BCF = 1451)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+011  hours   (1.025E+010 days)
    Half-Life from Model Lake : 2.684E+012  hours   (1.118E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       5.13e-005       8.55         1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

    Click to predict properties on the Chemicalize site


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