ChemSpider 2D Image | 7-Chloro-3-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-4-quinolinamine | C17H13ClN6

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

  • Molecular FormulaC17H13ClN6
  • Average mass336.778 Da
  • Monoisotopic mass336.089020 Da
  • ChemSpider ID642770

More details:

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

4-Quinolinamine, 7-chloro-3-[1-(4-methylphenyl)-1H-tetrazol-5-yl]- [ACD/Index Name]
7-Chlor-3-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-4-chinolinamin [German] [ACD/IUPAC Name]
7-chloro-3-[1-(4-methylphenyl)-1H-1,2,3,4-tetraazol-5-yl]-4-quinolinamine
7-Chloro-3-[1-(4-méthylphényl)-1H-tétrazol-5-yl]-4-quinoléinamine [French] [ACD/IUPAC Name]
7-Chloro-3-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-4-quinolinamine [ACD/IUPAC Name]
299463-93-7 [RN]
7-chloro-3-[1-(4-methylphenyl)(1,2,3,4-tetraazol-5-yl)]-4-quinolylamine
7-chloro-3-[1-(4-methylphenyl)-1H-tetraazol-5-yl]-4-quinolinamine
7-chloro-3-[1-(4-methylphenyl)tetrazol-5-yl]quinolin-4-amine
AC1LEG9B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-401/37131039 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 600.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.7±34.3 °C
    Index of Refraction: 1.758
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 195.75
    ACD/KOC (pH 5.5): 1449.71
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.02
    ACD/KOC (pH 7.4): 1710.92
    Polar Surface Area: 83 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 227.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  70.32
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1850.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2257
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   3.0196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3341
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9792
 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):  5.57E-007 Pa (4.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38 
       Octanol/air (Koa) model:  2.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1612 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.424E+006
      Log Koc:  6.808 

 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 = 1.125 (BCF = 13.35)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+014  hours   (7.106E+012 days)
    Half-Life from Model Lake : 1.861E+015  hours   (7.752E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.22e-008       4.27         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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