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Search term: MF = 'C_{21}H_{19}NO_{2}S'
ChemSpider 2D Image | 2-[(3-Phenoxybenzyl)sulfanyl]-N-phenylacetamide | C21H19NO2S

2-[(3-Phenoxybenzyl)sulfanyl]-N-phenylacetamide

  • Molecular FormulaC21H19NO2S
  • Average mass349.446 Da
  • Monoisotopic mass349.113647 Da
  • ChemSpider ID1659353

More details:

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

2-[(3-Phenoxybenzyl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(3-Phenoxybenzyl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(3-Phénoxybenzyl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(3-phenoxyphenyl)methyl]thio]-N-phenyl- [ACD/Index Name]
2-(3-Phenoxy-benzylsulfanyl)-N-phenyl-acetamide
2-[(3-phenoxybenzyl)thio]-N-phenylacetamide
2-[(3-phenoxyphenyl)methylsulfanyl]-N-phenylacetamide
823827-63-0 [RN]

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

ZINC02866589 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±27.3 °C
Index of Refraction: 1.653
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5054.04
ACD/KOC (pH 5.5): 15583.18
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5054.08
ACD/KOC (pH 7.4): 15583.28
Polar Surface Area: 64 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 284.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  0.103
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4348
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  2.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0125 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.48E+004
      Log Koc:  4.928 

 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 = 3.612 (BCF = 4096)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.435E+009  hours   (3.931E+008 days)
    Half-Life from Model Lake : 1.029E+011  hours   (4.289E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000165        5.83         1000       
   Water     4.93            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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