ChemSpider 2D Image | 1-((3-methoxyphenyl)amino)isoquinoline-4-carboxylic acid | C17H14N2O3

1-((3-methoxyphenyl)amino)isoquinoline-4-carboxylic acid

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID2495922

More details:






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

1-((3-methoxyphenyl)amino)isoquinoline-4-carboxylic acid
1-[(3-Methoxyphenyl)amino]-4-isochinolincarbonsäure [German] [ACD/IUPAC Name]
1-[(3-Methoxyphenyl)amino]-4-isoquinolinecarboxylic acid [ACD/IUPAC Name]
4-Isoquinolinecarboxylic acid, 1-[(3-methoxyphenyl)amino]- [ACD/Index Name]
896619-56-0 [RN]
Acide 1-[(3-méthoxyphényl)amino]-4-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
1-(3-methoxyanilino)isoquinoline-4-carboxylic acid
1-(m-anisidino)isoquinoline-4-carboxylic acid
1-[(3-Methoxyphenyl)amino]isoquinoline-4-carboxylic acid
MFCD03449234 [MDL number]

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

MLS000090445 [DBID]
SMR000025055 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.0±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 9.61
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.91
Polar Surface Area: 71 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 219.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  4.651
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.8311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3254
   Biowin6 (MITI Non-Linear Model):   0.0888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0634
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 18.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  4.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3280 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1361
      Log Koc:  3.134 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.278E+012  hours   (2.616E+011 days)
    Half-Life from Model Lake : 6.848E+013  hours   (2.853E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.26e-008       1.11         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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