ChemSpider 2D Image | 1-Isoquinolinyl(phenyl)methyl 2-furoate | C21H15NO3

1-Isoquinolinyl(phenyl)methyl 2-furoate

  • Molecular FormulaC21H15NO3
  • Average mass329.349 Da
  • Monoisotopic mass329.105194 Da
  • ChemSpider ID2749763

More details:

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

1-Isochinolinyl(phenyl)methyl-2-furoat [German] [ACD/IUPAC Name]
1-Isoquinolinyl(phenyl)methyl 2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 1-isoquinolinylphenylmethyl ester [ACD/Index Name]
2-Furoate de 1-isoquinoléinyl(phényl)méthyle [French] [ACD/IUPAC Name]
Isoquinolin-1-yl(phenyl)methyl 2-furoate
(isoquinolin-1-yl)(phenyl)methyl furan-2-carboxylate
[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate
301341-04-8 [RN]
Furan-2-carboxylic acid isoquinolin-1-yl-phenyl-methyl ester
isoquinolin-1-yl(phenyl)methyl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0039335 [DBID]
IFLab1_001822 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.5±27.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1843.47
    ACD/KOC (pH 5.5): 7539.77
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1869.92
    ACD/KOC (pH 7.4): 7647.96
    Polar Surface Area: 52 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 262.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  1.326
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0768
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8153 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.391E+005
      Log Koc:  5.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.149E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.473  days   
  Kb Half-Life at pH 7:     254.731  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.720 (BCF = 525.1)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+007  hours   (1.537E+006 days)
    Half-Life from Model Lake : 4.025E+008  hours   (1.677E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000731        3.96         1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.66            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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