ChemSpider 2D Image | 2-(Propyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)nicotinic acid | C23H22N6O2

2-(Propyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)nicotinic acid

  • Molecular FormulaC23H22N6O2
  • Average mass414.460 Da
  • Monoisotopic mass414.180420 Da
  • ChemSpider ID116909

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

2-(Propyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)nicotinic acid [ACD/IUPAC Name]
2-(Propyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)nicotinsäure [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[propyl[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]- [ACD/Index Name]
Acide 2-(propyl{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}amino)nicotinique [French] [ACD/IUPAC Name]
[³H]A81988
141887-34-5 [RN]
2-(N-Propyl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)amino)pyridine-3-carboxylic acid
2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
2-{Propyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-nicotinic acid
2-{Propyl-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-nicotinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 81988 [DBID]
A-81988 [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: 686.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±3.0 kJ/mol
    Flash Point: 369.2±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.51
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 315.5±3.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.1761
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.543E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -17.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3673
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9021  (months      )
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1283
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 22.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  2.64E+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 =  38.2240 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 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    :  8.173E+005
      Log Koc:  5.912 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.224E+015  hours   (3.01E+014 days)
    Half-Life from Model Lake : 7.881E+016  hours   (3.284E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       8.24e-007       6.72         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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