ChemSpider 2D Image | 5-[(E)-Phenyldiazenyl]-8-quinolinamine | C15H12N4

5-[(E)-Phenyldiazenyl]-8-quinolinamine

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID263734

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(E)-Phenyldiazenyl]-8-chinolinamin [German] [ACD/IUPAC Name]
5-[(E)-Phényldiazényl]-8-quinoléinamine [French] [ACD/IUPAC Name]
5-[(E)-Phenyldiazenyl]-8-quinolinamine [ACD/IUPAC Name]
8-Quinolinamine, 5-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
5- Phenylazo-8-aminochinolin
5-[(E)-2-PHENYLDIAZEN-1-YL]QUINOLIN-8-AMINE
7771-17-7 [RN]
8-QUINOLINAMINE, 5-(PHENYLAZO)-
MLS001194849

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

ZINC04981418 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±24.6 °C
Index of Refraction: 1.677
Molar Refractivity: 75.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.41
ACD/KOC (pH 5.5): 2488.91
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 392.31
ACD/KOC (pH 7.4): 2501.01
Polar Surface Area: 64 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 199.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  2.586
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-013  atm-m3/mole
   Group Method:   1.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2372  (months      )
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 14.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6463 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.662E+004
      Log Koc:  4.564 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.097E+008  hours   (2.124E+007 days)
    Half-Life from Model Lake :  5.56E+009  hours   (2.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.13e-005       9.63         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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