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ChemSpider 2D Image | N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamide | C16H17N7O2S

N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC16H17N7O2S
  • Average mass371.417 Da
  • Monoisotopic mass371.116455 Da
  • ChemSpider ID6118518

More details:






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

Acetamide, N-[3-cyano-1-(2-furanylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
N-[3-Cyan-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[3-Cyano-1-(2-furylméthyl)-4,5-diméthyl-1H-pyrrol-2-yl]-2-[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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

ZINC05824543 [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: 1.706
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 180.09
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 180.09
Polar Surface Area: 140 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 257.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-013  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  41.94
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1972
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   3.3150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0928
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  3.61E-008 Pa (2.71E-010 mm Hg)
  Log Koa (Koawin est  ): 18.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83 
       Octanol/air (Koa) model:  6.68E+005 
   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 = 206.8059 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  9.188E+004
      Log Koc:  4.963 

 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 = 0.900 (BCF = 7.939)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+015  hours   (4.353E+013 days)
    Half-Life from Model Lake :  1.14E+016  hours   (4.749E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       4.11e-008       1.24         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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