ChemSpider 2D Image | 2-[{[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]acetyl}(2-hydroxyethyl)amino]-N-(3-methylbutyl)butanamide | C20H29FN6O3

2-[{[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]acetyl}(2-hydroxyethyl)amino]-N-(3-methylbutyl)butanamide

  • Molecular FormulaC20H29FN6O3
  • Average mass420.481 Da
  • Monoisotopic mass420.228516 Da
  • ChemSpider ID2430598

More details:

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

2-[{[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]acetyl}(2-hydroxyethyl)amino]-N-(3-methylbutyl)butanamide [ACD/IUPAC Name]
2-[{[5-(4-Fluorphenyl)-2H-tetrazol-2-yl]acetyl}(2-hydroxyethyl)amino]-N-(3-methylbutyl)butanamid [German] [ACD/IUPAC Name]
2-[{2-[5-(4-Fluorophényl)-2H-tétrazol-2-yl]acétyl}(2-hydroxyéthyl)amino]-N-(3-méthylbutyl)butanamide [French] [ACD/IUPAC Name]
2H-Tetrazole-2-acetamide, 5-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[1-[[(3-methylbutyl)amino]carbonyl]propyl]- [ACD/Index Name]

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

ASN 03864140 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 172.23
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.34
ACD/KOC (pH 7.4): 172.23
Polar Surface Area: 113 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 329.9±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-017  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  203.5
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2576e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -16.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3164
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   3.7948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9631
 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):  4.15E-012 Pa (3.11E-014 mm Hg)
  Log Koa (Koawin est  ): 17.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+005 
       Octanol/air (Koa) model:  4.25E+004 
   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 =  51.9358 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.484E+004
      Log Koc:  4.739 

 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 = -0.403 (BCF = 0.3952)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.002E+014  hours   (2.084E+013 days)
    Half-Life from Model Lake : 5.457E+015  hours   (2.274E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00129         4.94         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement