ChemSpider 2D Image | 6-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl][4-(4-nitrophenyl)-1-piperazinyl]methyl}quinoline | C25H28N8O2

6-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl][4-(4-nitrophenyl)-1-piperazinyl]methyl}quinoline

  • Molecular FormulaC25H28N8O2
  • Average mass472.542 Da
  • Monoisotopic mass472.233521 Da
  • ChemSpider ID2444596

More details:

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

6-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl][4-(4-nitrophenyl)-1-piperazinyl]methyl}chinolin [German] [ACD/IUPAC Name]
6-{[1-(2-Méthyl-2-propanyl)-1H-tétrazol-5-yl][4-(4-nitrophényl)-1-pipérazinyl]méthyl}quinoléine [French] [ACD/IUPAC Name]
6-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl][4-(4-nitrophenyl)-1-piperazinyl]methyl}quinoline [ACD/IUPAC Name]
Quinoline, 6-[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl][4-(4-nitrophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]

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

ASN 05074418 [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: 709.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.7±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 134.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 321.38
ACD/KOC (pH 5.5): 2077.14
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.05
ACD/KOC (pH 7.4): 2411.16
Polar Surface Area: 109 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 351.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-023  (Modified Grain method)
    Subcooled liquid VP: 3.48E-019 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):  1018
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.448E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -26.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0724
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4351  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6554
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7255
 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):  4.64E-017 Pa (3.48E-019 mm Hg)
  Log Koa (Koawin est  ): 27.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+010 
       Octanol/air (Koa) model:  7.43E+014 
   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 = 186.3707 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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    :  1.455E+008
      Log Koc:  8.163 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.954E+024  hours   (4.147E+023 days)
    Half-Life from Model Lake : 1.086E+026  hours   (4.524E+024 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       7.38e-009       1.38         1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

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