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Search term: MF = 'C_{25}H_{25}N_{3}'
ChemSpider 2D Image | TCMDC-124225 | C25H25N3

TCMDC-124225

  • Molecular FormulaC25H25N3
  • Average mass367.486 Da
  • Monoisotopic mass367.204834 Da
  • ChemSpider ID1556411

More details:

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

Benzo[g]quinolin-4-amine, N-[4-(hexahydro-1H-azepin-1-yl)phenyl]- [ACD/Index Name]
N-[4-(1-Azepanyl)phenyl]benzo[g]chinolin-4-amin [German] [ACD/IUPAC Name]
N-[4-(1-Azépanyl)phényl]benzo[g]quinoléin-4-amine [French] [ACD/IUPAC Name]
N-[4-(1-Azepanyl)phenyl]benzo[g]quinolin-4-amine [ACD/IUPAC Name]
N-[4-(Azepan-1-yl)phenyl]benzo[g]quinolin-4-amine
TCMDC-124225
(4-azaperhydroepinylphenyl)benzo[g]quinolin-4-ylamine
266993-80-0 [RN]

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

ZINC02605597 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.936257362 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±25.9 °C
Index of Refraction: 1.702
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 11.88
ACD/KOC (pH 5.5): 26.87
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 2113.78
ACD/KOC (pH 7.4): 4781.18
Polar Surface Area: 28 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 306.9±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.0007939
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1336
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9973  (months      )
   Biowin4 (Primary Survey Model) :   2.9211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4067
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3818
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  9.42E+004 
   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 = 427.0203 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.035 Min
   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    :  9.341E+006
      Log Koc:  6.970 

 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 = 4.418 (BCF = 2.617e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.938E+009  hours   (1.641E+008 days)
    Half-Life from Model Lake : 4.296E+010  hours   (1.79E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.000205        0.601        1000       
   Water     1.48            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 5.89e+003 hr

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