ChemSpider 2D Image | 3-Ethyl 2-methyl 6-hydroxy-3,4-dihydro-2,3(1H)-isoquinolinedicarboxylate | C14H17NO5

3-Ethyl 2-methyl 6-hydroxy-3,4-dihydro-2,3(1H)-isoquinolinedicarboxylate

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID10007423

More details:






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

2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-hydroxy-, 3-ethyl 2-methyl ester [ACD/Index Name]
3-Ethyl 2-methyl 6-hydroxy-3,4-dihydro-2,3(1H)-isoquinolinedicarboxylate [ACD/IUPAC Name]
3-ethyl 2-methyl 6-hydroxy-3,4-dihydroisoquinoline-2,3(1H)-dicarboxylate
3-Ethyl-2-methyl-6-hydroxy-3,4-dihydro-2,3(1H)-isochinolindicarboxylat [German] [ACD/IUPAC Name]
6-Hydroxy-3,4-dihydro-2,3(1H)-isoquinoléinedicarboxylate de 3-éthyle et de 2-méthyle [French] [ACD/IUPAC Name]
128073-40-5 [RN]
134388-88-8 [RN]
3-Ethyl 2-Methyl 6-hydroxy-3,4-dihydroisoquinoline-2,3(1H)-dicarboxylate
3-ethyl 2-methyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxylate
3-ETHYL 2-METHYL 6-HYDROXY-3,4-DIHYDRO-1H-ISOQUINOLINE-2,3-DICARBOXYLATE
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 215.3±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.69
ACD/KOC (pH 5.5): 282.99
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.59
ACD/KOC (pH 7.4): 281.48
Polar Surface Area: 76 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 217.5±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  463.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6532.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5795
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 14.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  37.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7490 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1335
      Log Koc:  3.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.214 (BCF = 16.38)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+010  hours   (8.287E+008 days)
    Half-Life from Model Lake :  2.17E+011  hours   (9.04E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       4.36e-007       2.14         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement