ChemSpider 2D Image | N-[3-Cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide | C22H18FN7O

N-[3-Cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID7744518

More details:






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

2H-Tetrazole-2-acetamide, N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-5-phenyl- [ACD/Index Name]
N-[3-Cyan-1-(3-fluorphenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide [ACD/IUPAC Name]
N-[3-Cyano-1-(3-fluorophényl)-4,5-diméthyl-1H-pyrrol-2-yl]-2-(5-phényl-2H-tétrazol-2-yl)acétamide [French] [ACD/IUPAC Name]

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

ZINC08340854 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.16
ACD/KOC (pH 5.5): 947.99
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.15
ACD/KOC (pH 7.4): 947.86
Polar Surface Area: 101 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 308.1±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-015  (Modified Grain method)
    Subcooled liquid VP: 4.99E-012 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):  1.001
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -18.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4944
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0900
 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):  6.65E-010 Pa (4.99E-012 mm Hg)
  Log Koa (Koawin est  ): 22.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E+003 
       Octanol/air (Koa) model:  3.89E+009 
   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 = 200.9725 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  1.882E+006
      Log Koc:  6.275 

 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 = 2.117 (BCF = 131)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+017  hours   (7.053E+015 days)
    Half-Life from Model Lake : 1.847E+018  hours   (7.694E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.41e-009       1.28         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr




                    

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