ChemSpider 2D Image | 2-[(1-Allyl-1H-tetrazol-5-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide | C14H17N5O3S

2-[(1-Allyl-1H-tetrazol-5-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID7441494

More details:

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

2-[(1-Allyl-1H-tetrazol-5-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Allyl-1H-tetrazol-5-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(1-Allyl-1H-tétrazol-5-yl)sulfanyl]-N-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(3,4-dimethoxyphenyl)-2-[[1-(2-propen-1-yl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
2-[(1-allyl-1H-tetrazol-5-yl)thio]-N-(3,4-dimethoxyphenyl)acetamide
893781-43-6 [RN]
N-(3,4-dimethoxyphenyl)-2-(1-prop-2-enyl(1,2,3,4-tetraazol-5-ylthio))acetamide
N-(3,4-dimethoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
N-(3,4-dimethoxyphenyl)-2-{[1-(prop-2-en-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetamide
N-(3,4-dimethoxyphenyl)-2-{[1-(prop-2-en-1-yl)-1H-tetrazol-5-yl]sulfanyl}acetamide

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

ZINC08022587 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 172.70
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 172.70
Polar Surface Area: 116 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 252.8±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  1382
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1437.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0618
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4531 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4894
      Log Koc:  3.690 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.344E+012  hours   (3.06E+011 days)
    Half-Life from Model Lake : 8.012E+013  hours   (3.338E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.77e-007       1.56         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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