ChemSpider 2D Image | 1-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone | C23H23N5OS

1-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID1000931

More details:

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

1-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-[2,5-Diméthyl-1-(2-phényléthyl)-1H-pyrrol-3-yl]-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
ethanone, 1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
1-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-[(1-phenyltetrazol-5-yl)thio]ethanone
1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethanone
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))ethan-1-one
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
496023-02-0 [RN]

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

MLS000535578 [DBID]
SMR000143014 [DBID]
ZINC00944663 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.6±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 733.20
ACD/KOC (pH 5.5): 3913.16
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.21
ACD/KOC (pH 7.4): 3913.18
Polar Surface Area: 91 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 334.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.1582
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.668E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -14.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0735  (months      )
   Biowin4 (Primary Survey Model) :   3.0273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1958
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9825
 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):  6.2E-008 Pa (4.65E-010 mm Hg)
  Log Koa (Koawin est  ): 19.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.4 
       Octanol/air (Koa) model:  1.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2897 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 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    :  1.43E+007
      Log Koc:  7.155 

 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 = 2.227 (BCF = 168.7)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.954E+013  hours   (1.231E+012 days)
    Half-Life from Model Lake : 3.222E+014  hours   (1.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       5.12e-007       1.55         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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