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ChemSpider 2D Image | nicafenine | C24H19ClN4O3

nicafenine

  • Molecular FormulaC24H19ClN4O3
  • Average mass446.886 Da
  • Monoisotopic mass446.114563 Da
  • ChemSpider ID62064

More details:

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

2-[(3-Pyridinylcarbonyl)amino]ethyl 2-[(7-chloro-4-quinolinyl)amino]benzoate [ACD/IUPAC Name]
2-[(3-Pyridinylcarbonyl)amino]ethyl-2-[(7-chlor-4-chinolinyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(7-Chloro-4-quinoléinyl)amino]benzoate de 2-[(3-pyridinylcarbonyl)amino]éthyle [French] [ACD/IUPAC Name]
2-[(Pyridin-3-ylcarbonyl)amino]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
64039-88-9 [RN]
Benzoic acid, 2-[(7-chloro-4-quinolinyl)amino]-, 2-[(3-pyridinylcarbonyl)amino]ethyl ester [ACD/Index Name]
Nicafenina [Spanish] [INN]
nicafenine [INN]
nicafénine [French] [INN]
Nicafeninum [Latin] [INN]
More...

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

4534 [DBID]
F1DZD948G6 [DBID]
UNII:F1DZD948G6 [DBID]
UNII-F1DZD948G6 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 702.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.7±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 515.25
ACD/KOC (pH 5.5): 2376.99
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1203.60
ACD/KOC (pH 7.4): 5552.53
Polar Surface Area: 93 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 327.1±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-015  (Modified Grain method)
    Subcooled liquid VP: 4.63E-012 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):  0.09267
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -20.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7419  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1264
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7876
 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):  6.17E-010 Pa (4.63E-012 mm Hg)
  Log Koa (Koawin est  ): 25.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+003 
       Octanol/air (Koa) model:  7.28E+012 
   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 = 118.0992 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 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    :  3.278E+005
      Log Koc:  5.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.110 (BCF = 1289)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+019  hours   (7.016E+017 days)
    Half-Life from Model Lake : 1.837E+020  hours   (7.654E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       4.14e-011       2.17         1000       
   Water     2.98            4.32e+003    1000       
   Soil      84              8.64e+003    1000       
   Sediment  13              3.89e+004    0          
     Persistence Time: 9.35e+003 hr

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