ChemSpider 2D Image | 2-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide | C19H18N2O3S

2-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID1661916

More details:

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

2-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide [ACD/IUPAC Name]
2-({2-[(2-Furylméthyl)amino]-2-oxoéthyl}sulfanyl)-N-(2-naphtyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(2-furanylmethyl)amino]-2-oxoethyl]thio]-N-2-naphthalenyl- [ACD/Index Name]
2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-N-2-naphthylacetamide
2-({2-[(furan-2-ylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(naphthalen-2-yl)acetamide
2-{[N-(2-furylmethyl)carbamoyl]methylthio}-N-(2-naphthyl)acetamide
423731-93-5 [RN]
AC1M40W0
AGN-PC-0KDM4Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32982063 [DBID]
ZINC02870110 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.70
    ACD/KOC (pH 5.5): 1151.19
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.70
    ACD/KOC (pH 7.4): 1151.19
    Polar Surface Area: 97 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 269.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.41E-011 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):  10.54
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.150E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9991
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2093
 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):  7.21E-009 Pa (5.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  416 
       Octanol/air (Koa) model:  3.56E+004 
   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 = 260.1414 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.604 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.321E+005
      Log Koc:  5.366 

 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 = 1.773 (BCF = 59.23)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+012  hours   (1.676E+011 days)
    Half-Life from Model Lake : 4.389E+013  hours   (1.829E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       6.09e-005       0.987        1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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