ChemSpider 2D Image | 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid methyl ester | C20H23N5O4

2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid methyl ester

  • Molecular FormulaC20H23N5O4
  • Average mass397.428 Da
  • Monoisotopic mass397.175018 Da
  • ChemSpider ID4153565

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

[8-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid methyl ester
7H-Purine-7-acetic acid, 8-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, methyl ester [ACD/Index Name]
Methyl [8-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate [ACD/IUPAC Name]
Methyl-[8-(3,4-dihydro-2(1H)-isochinolinylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetat [German] [ACD/IUPAC Name]
851940-51-7 [RN]
methyl [8-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
methyl 2-(8-((3,4-dihydroisoquinolin-2(1h)-yl)methyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetate
methyl 2-(8-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate
methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000101872 [DBID]
SMR000017140 [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: 601.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.6±34.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 48.08
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.25
    ACD/KOC (pH 7.4): 379.89
    Polar Surface Area: 88 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 283.9±7.0 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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  432.1
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5819
   Biowin2 (Non-Linear Model)     :   0.4499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.1468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9178
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  3.36E+004 
   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 = 139.7304 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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    :  166.2
      Log Koc:  2.221 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.081 (BCF = 1.205)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.378E+014  hours   (2.658E+013 days)
    Half-Life from Model Lake : 6.958E+015  hours   (2.899E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.88e-006       1.84         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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