ChemSpider 2D Image | N,N-Dimethyl-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C15H15N5OS

N,N-Dimethyl-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC15H15N5OS
  • Average mass313.378 Da
  • Monoisotopic mass313.099731 Da
  • ChemSpider ID679863

More details:

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

Acetamide, N,N-dimethyl-2-[[1-(1-naphthalenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N,N-Dimethyl-2-(1-naphthalen-1-yl-1H-tetrazol-5-ylsulfanyl)-acetamide
N,N-Dimethyl-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N,N-Diméthyl-2-{[1-(1-naphtyl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N,N-dimethyl-2-{[1-(naphthalen-1-yl)-1H-tetrazol-5-yl]sulfanyl}acetamide
312523-55-0 [RN]
MFCD01571903
N,N-DIMETHYL-2-(1-NAPHTHALEN-1-YLTETRAZOL-5-YL)SULFANYLACETAMIDE
N,N-dimethyl-2-(1-naphthyl(1,2,3,4-tetraazol-5-ylthio))acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03815218 [DBID]
EU-0018634 [DBID]
ZINC00268528 [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: 542.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.1±30.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.35
    ACD/KOC (pH 5.5): 409.81
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.35
    ACD/KOC (pH 7.4): 409.81
    Polar Surface Area: 89 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 234.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  1001
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2874.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -15.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8085
   Biowin2 (Non-Linear Model)     :   0.7773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0142
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5330
 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):  6.17E-006 Pa (4.63E-008 mm Hg)
  Log Koa (Koawin est  ): 16.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  1.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7482 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+005
      Log Koc:  5.234 

 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 = 0.211 (BCF = 1.625)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+014  hours   (9.327E+012 days)
    Half-Life from Model Lake : 2.442E+015  hours   (1.018E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.58e-009       4.3          1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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