ChemSpider 2D Image | N-(1-Naphthyl)-2-(phenylsulfanyl)propanamide | C19H17NOS

N-(1-Naphthyl)-2-(phenylsulfanyl)propanamide

  • Molecular FormulaC19H17NOS
  • Average mass307.409 Da
  • Monoisotopic mass307.103088 Da
  • ChemSpider ID2164680

More details:

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

N-(1-Naphthyl)-2-(phenylsulfanyl)propanamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-(phenylsulfanyl)propanamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2-(phénylsulfanyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-1-naphthalenyl-2-(phenylthio)- [ACD/Index Name]
N-(naphthalen-1-yl)-2-(phenylsulfanyl)propanamide
N-1-naphthyl-2-(phenylthio)propanamide
N-Naphthalen-1-yl-2-phenylsulfanyl-propionamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.6±25.4 °C
Index of Refraction: 1.674
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2464.86
ACD/KOC (pH 5.5): 9320.52
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2464.87
ACD/KOC (pH 7.4): 9320.56
Polar Surface Area: 54 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 252.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  1.744
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.981E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9042
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  98.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9980 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.322E+005
      Log Koc:  5.521 

 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 = 2.730 (BCF = 537.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.003E+008  hours   (2.501E+007 days)
    Half-Life from Model Lake : 6.549E+009  hours   (2.729E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000506        1.58         1000       
   Water     10.2            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.81            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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