ChemSpider 2D Image | N-[3-Cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C21H23N7O3S

N-[3-Cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC21H23N7O3S
  • Average mass453.517 Da
  • Monoisotopic mass453.158295 Da
  • ChemSpider ID10977924

More details:

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

Acetamide, N-[3-cyano-4,5-dimethyl-1-[(tetrahydro-2-furanyl)methyl]-1H-pyrrol-2-yl]-2-[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-[3-Cyan-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[3-Cyano-4,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-2-yl]-2-{[1-(4-hydroxyphényl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.64
ACD/KOC (pH 5.5): 383.62
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 280.97
Polar Surface Area: 156 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 307.3±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-018  (Modified Grain method)
    Subcooled liquid VP: 1.17E-014 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):  34.45
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2470.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -25.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9584  (months      )
   Biowin4 (Primary Survey Model) :   3.2265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3022
 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):  1.56E-012 Pa (1.17E-014 mm Hg)
  Log Koa (Koawin est  ): 28.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+006 
       Octanol/air (Koa) model:  3.01E+015 
   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 = 226.4458 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  1.888E+005
      Log Koc:  5.276 

 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 = 1.039 (BCF = 10.94)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+024  hours   (1.431E+023 days)
    Half-Life from Model Lake : 3.747E+025  hours   (1.561E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       4.04e-013       1.13         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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