ChemSpider 2D Image | 2-{[1-(4-Hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide | C18H21N7O4S

2-{[1-(4-Hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide

  • Molecular FormulaC18H21N7O4S
  • Average mass431.469 Da
  • Monoisotopic mass431.137573 Da
  • ChemSpider ID10992657

More details:






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

2-{[1-(4-Hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamid [German] [ACD/IUPAC Name]
2-{[1-(4-Hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide [ACD/IUPAC Name]
2-{[1-(4-Hydroxyphényl)-1H-tétrazol-5-yl]sulfanyl}-N-(8-méthyl-2,4-dioxo-1,3-diazaspiro[4.5]déc-3-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]thio]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.784
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 106.89
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 76.63
Polar Surface Area: 168 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 78.0±7.0 dyne/cm
Molar Volume: 261.4±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-020  (Modified Grain method)
    Subcooled liquid VP: 2E-016 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):  3118
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24751 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -24.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4740
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.1115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6386
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2933
 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):  2.67E-014 Pa (2E-016 mm Hg)
  Log Koa (Koawin est  ): 25.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+008 
       Octanol/air (Koa) model:  3.52E+012 
   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 =  52.4467 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 Hrs
   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    :  3.971E+005
      Log Koc:  5.599 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+023  hours   (1.08E+022 days)
    Half-Life from Model Lake : 2.829E+024  hours   (1.179E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.61e-010       4.89         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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