ChemSpider 2D Image | N-(1-Naphthyl)-2-(propylsulfanyl)acetamide | C15H17NOS

N-(1-Naphthyl)-2-(propylsulfanyl)acetamide

  • Molecular FormulaC15H17NOS
  • Average mass259.367 Da
  • Monoisotopic mass259.103088 Da
  • ChemSpider ID1312177

More details:

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

Acetamide, N-1-naphthalenyl-2-(propylthio)- [ACD/Index Name]
N-(1-Naphthyl)-2-(propylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-(propylsulfanyl)acetamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2-(propylsulfanyl)acétamide [French] [ACD/IUPAC Name]
691862-48-3 [RN]
AC1LUXYC
AGN-PC-0K7GJJ
AKOS002317136
MCULE-7238441634
MolPort-002-846-489
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42838074 [DBID]
ZINC01910763 [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: 473.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.3±24.0 °C
    Index of Refraction: 1.650
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 794.80
    ACD/KOC (pH 5.5): 4145.78
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 794.81
    ACD/KOC (pH 7.4): 4145.80
    Polar Surface Area: 54 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 220.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 6.57E-007 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):  8.136
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.8826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4014
 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):  8.76E-005 Pa (6.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.9886 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.134E+004
      Log Koc:  4.496 

 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 = 2.376 (BCF = 237.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.344E+007  hours   (3.477E+006 days)
    Half-Life from Model Lake : 9.103E+008  hours   (3.793E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000214        1.66         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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