ChemSpider 2D Image | N-(2-Methyl-5-nitrophenyl)-2-[(4-methylphenyl)sulfanyl]acetamide | C16H16N2O3S

N-(2-Methyl-5-nitrophenyl)-2-[(4-methylphenyl)sulfanyl]acetamide

  • Molecular FormulaC16H16N2O3S
  • Average mass316.375 Da
  • Monoisotopic mass316.088165 Da
  • ChemSpider ID780924

More details:

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

Acetamide, N-(2-methyl-5-nitrophenyl)-2-[(4-methylphenyl)thio]- [ACD/Index Name]
N-(2-Methyl-5-nitrophenyl)-2-[(4-methylphenyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)-2-[(4-methylphenyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)-2-[(4-méthylphényl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
693264-45-8 [RN]
AC1LHU81
acetamide, N-(2-methyl-5-nitrophenyl)-2-[(4-methylphenyl)thio]
AGN-PC-0JXP7W
AKOS000415127
BBS-00015596
More...

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

ZINC00469480 [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: 508.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.1±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 87.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1218.04
    ACD/KOC (pH 5.5): 5627.48
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1218.03
    ACD/KOC (pH 7.4): 5627.46
    Polar Surface Area: 100 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 245.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  1.772
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.4633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1265  (months      )
   Biowin4 (Primary Survey Model) :   3.3513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1002
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3314
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4758 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9146
      Log Koc:  3.961 

 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 = 2.325 (BCF = 211.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+010  hours   (6.866E+008 days)
    Half-Life from Model Lake : 1.798E+011  hours   (7.49E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.56e-005       11.4         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement