ChemSpider 2D Image | 2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate | C17H21NO4

2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID8741747

More details:

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

2,3(1H)-Isoquinoléinedicarboxylate de 3-éthyle et de 2-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2,3(1H)-Isoquinolinedicarboxylic acid, 2-(1,1-dimethylethyl) 3-ethyl ester [ACD/Index Name]
298209-94-6 [RN]
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
3-Ethyl 2-(2-methyl-2-propanyl) 2,3(1H)-isoquinolinedicarboxylate [ACD/IUPAC Name]
3-Ethyl-2-(2-methyl-2-propanyl)-2,3(1H)-isochinolindicarboxylat [German] [ACD/IUPAC Name]
1-(2-diphenylphosphanyl-1-naphthyl)naphthalen-2-ol
1H-Isoquinoline-2,3-dicarboxylic acid 2-tert-butyl ester 3-ethyl ester
2-(tert-butyl) 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
2-t-Butyl 3-ethyl 1,2-dihydroisoquinoline-2,3- dicarboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.1±28.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 342.88
    ACD/KOC (pH 5.5): 2271.22
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 342.88
    ACD/KOC (pH 7.4): 2271.22
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 259.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 8.24E-005 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):  7.463
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0812
 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):  0.011 Pa (8.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.0649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00977 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6726 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3355
      Log Koc:  3.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.182 (BCF = 152.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+006  hours   (8.348E+004 days)
    Half-Life from Model Lake : 2.186E+007  hours   (9.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0037          4.73         1000       
   Water     11.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement