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ChemSpider 2D Image | N-(2-Hydroxyphenyl)-2-(2-naphthylsulfanyl)acetamide | C18H15NO2S

N-(2-Hydroxyphenyl)-2-(2-naphthylsulfanyl)acetamide

  • Molecular FormulaC18H15NO2S
  • Average mass309.382 Da
  • Monoisotopic mass309.082336 Da
  • ChemSpider ID2266750

More details:






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

Acetamide, N-(2-hydroxyphenyl)-2-(2-naphthalenylthio)- [ACD/Index Name]
N-(2-Hydroxyphenyl)-2-(2-naphthylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyphenyl)-2-(2-naphthylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Hydroxyphényl)-2-(2-naphtylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-hydroxyphenyl)-2-(2-naphthylthio)acetamide
N-(2-hydroxyphenyl)-2-(naphthalen-2-ylsulfanyl)acetamide
N-(2-Hydroxy-phenyl)-2-(naphthalen-2-ylsulfanyl)-acetamide

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

ZINC04841529 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 292.2±25.9 °C
Index of Refraction: 1.718
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 405.43
ACD/KOC (pH 5.5): 2560.49
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.32
ACD/KOC (pH 7.4): 2534.50
Polar Surface Area: 75 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 232.4±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-012  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  9.924
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9262
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6748
 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):  7.49E-008 Pa (5.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  1.63E+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 = 162.2940 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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    :  5.438E+004
      Log Koc:  4.735 

 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 = 2.039 (BCF = 109.3)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+012  hours   (3.202E+011 days)
    Half-Life from Model Lake : 8.384E+013  hours   (3.493E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.34e-006       1.58         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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