ChemSpider 2D Image | 2-{[1-(1-Naphthyl)-1H-tetrazol-5-yl]sulfanyl}-N-phenylacetamide | C19H15N5OS

2-{[1-(1-Naphthyl)-1H-tetrazol-5-yl]sulfanyl}-N-phenylacetamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID1693624

More details:






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

2-{[1-(1-Naphthyl)-1H-tetrazol-5-yl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[1-(1-Naphthyl)-1H-tetrazol-5-yl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[1-(1-Naphtyl)-1H-tétrazol-5-yl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(1-naphthalenyl)-1H-tetrazol-5-yl]thio]-N-phenyl- [ACD/Index Name]
2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}-N-phenylacetamide

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

AIDS227546 [DBID]
AIDS-227546 [DBID]
ZINC02941372 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 224.11
ACD/KOC (pH 5.5): 1675.20
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 224.11
ACD/KOC (pH 7.4): 1675.21
Polar Surface Area: 98 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 265.7±7.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  22.87
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.319E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -16.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9137
   Biowin2 (Non-Linear Model)     :   0.9143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0884
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6328
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  6.67E+006 
   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 =  56.0495 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.019E+005
      Log Koc:  5.846 

 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 = 1.431 (BCF = 26.99)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+015  hours   (8.75E+013 days)
    Half-Life from Model Lake : 2.291E+016  hours   (9.546E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       5.57e-008       4.58         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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