ChemSpider 2D Image | 4-(5-Fluoro-1H-benzotriazol-1-yl)-N-(4-isopropylphenyl)-1-piperidinecarboxamide | C21H24FN5O

4-(5-Fluoro-1H-benzotriazol-1-yl)-N-(4-isopropylphenyl)-1-piperidinecarboxamide

  • Molecular FormulaC21H24FN5O
  • Average mass381.447 Da
  • Monoisotopic mass381.196503 Da
  • ChemSpider ID1212511

More details:

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

1-Piperidinecarboxamide, 4-(5-fluoro-1H-1,2,3-benzotriazol-1-yl)-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-(5-Fluor-1H-benzotriazol-1-yl)-N-(4-isopropylphenyl)-1-piperidincarboxamid [German] [ACD/IUPAC Name]
4-(5-Fluoro-1H-benzotriazol-1-yl)-N-(4-isopropylphenyl)-1-piperidinecarboxamide [ACD/IUPAC Name]
4-(5-Fluoro-1H-benzotriazol-1-yl)-N-(4-isopropylphényl)-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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

ASN 06366861 [DBID]
ZINC01380773 [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: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.6±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.28
ACD/KOC (pH 5.5): 1823.34
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.29
ACD/KOC (pH 7.4): 1823.40
Polar Surface Area: 63 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 290.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-009 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):  0.4414
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1894
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8744  (months      )
   Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2654
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5130
 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-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0420 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.215E+005
      Log Koc:  5.858 

 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 = 2.867 (BCF = 735.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+010  hours   (4.937E+008 days)
    Half-Life from Model Lake : 1.293E+011  hours   (5.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00018         3.61         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.82            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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