ChemSpider 2D Image | 7-Chloro-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]-4-quinolinamine | C17H13ClN6O

7-Chloro-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]-4-quinolinamine

  • Molecular FormulaC17H13ClN6O
  • Average mass352.778 Da
  • Monoisotopic mass352.083923 Da
  • ChemSpider ID3546647

More details:

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

4-Quinolinamine, 7-chloro-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]- [ACD/Index Name]
7-Chlor-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]-4-chinolinamin [German] [ACD/IUPAC Name]
7-Chloro-3-[1-(4-méthoxyphényl)-1H-tétrazol-5-yl]-4-quinoléinamine [French] [ACD/IUPAC Name]
7-Chloro-3-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]-4-quinolinamine [ACD/IUPAC Name]
299463-91-5 [RN]
7-chloro-3-[1-(4-methoxyphenyl)(1,2,3,4-tetraazol-5-yl)]-4-quinolylamine
7-chloro-3-[1-(4-methoxyphenyl)-1H-tetraazol-5-yl]-4-quinolinamine
7-chloro-3-[1-(4-methoxyphenyl)tetrazol-5-yl]quinolin-4-amine
AC1N8EUC
AG-401/13978016
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 621.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±34.3 °C
    Index of Refraction: 1.744
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 140.50
    ACD/KOC (pH 5.5): 1145.23
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.89
    ACD/KOC (pH 7.4): 1344.03
    Polar Surface Area: 92 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 233.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  140.9
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3058.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -16.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0199  (months      )
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2275
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5090
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  1.41E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0648 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.823E+006
      Log Koc:  6.451 

 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 = 0.766 (BCF = 5.838)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+015  hours   (1.356E+014 days)
    Half-Life from Model Lake : 3.549E+016  hours   (1.479E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.72e-009       3.56         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement