ChemSpider 2D Image | MFCD00774151 | C21H18N2O4S

MFCD00774151

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID1144903

More details:

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

2-(2-Methylphenoxy)-N-[3-nitro-5-(phenylsulfanyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N-[3-nitro-5-(phenylsulfanyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N-[3-nitro-5-(phénylsulfanyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-methylphenoxy)-N-[3-nitro-5-(phenylthio)phenyl]- [ACD/Index Name]
MFCD00774151
2-(2-methylphenoxy)-N-(3-nitro-5-phenylthiophenyl)acetamide
2-(2-methylphenoxy)-N-[3-nitro-5-(phenylthio)phenyl]acetamide
6069-06-3 [RN]
N-(3-Nitro-5-phenylsulfanyl-phenyl)-2-o-tolyloxy-acetamide
ST50679656

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

BIM-0010042.P001 [DBID]
CBMicro_010006 [DBID]
EU-0069656 [DBID]
ZINC01213863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 619.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7584.63
ACD/KOC (pH 5.5): 20837.60
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7584.43
ACD/KOC (pH 7.4): 20837.05
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 293.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.006727
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -12.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7795
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9927  (months      )
   Biowin4 (Primary Survey Model) :   3.3892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0406
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3352 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.550 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    :  8.766E+004
      Log Koc:  4.943 

 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 = 4.081 (BCF = 1.205e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+011  hours   (1.009E+010 days)
    Half-Life from Model Lake : 2.643E+012  hours   (1.101E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.000111        5.1          1000       
   Water     1.97            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.53e+003 hr

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