ChemSpider 2D Image | Ethyl 7-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate | C23H23N3O5

Ethyl 7-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID575602

More details:

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

5H-1,3-Dioxolo[4,5-f]indole-6-carboxylic acid, 7-[[2-(3,4-dihydro-2(1H)-isoquinolinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid ethyl ester
7-{[2-(3,4-Dihydro-2(1H)-isoquinoléinyl)acétyl]amino}-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate [ACD/IUPAC Name]
Ethyl-7-[(3,4-dihydro-2(1H)-isochinolinylacetyl)amino]-5H-[1,3]dioxolo[4,5-f]indol-6-carboxylat [German] [ACD/IUPAC Name]
7-(2-3,4-Dihydro-1H-isoquinolin-2-yl-acetylamino)-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid ethyl ester
7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-5H-[1,3]dioxol[4,5-f]indole-6-carboxylic acid ethyl ester
799825-47-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CID 661761
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000036721 [DBID]
SMR000042322 [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: 682.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.5±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 87.20
    ACD/KOC (pH 5.5): 563.74
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 358.67
    ACD/KOC (pH 7.4): 2318.69
    Polar Surface Area: 93 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 303.9±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.89E-012 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):  5.318
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -18.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9079  (months      )
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2481
 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):  1.19E-009 Pa (8.89E-012 mm Hg)
  Log Koa (Koawin est  ): 21.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  1.84E+009 
   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 = 302.7860 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.434 Min
   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    :  7.642E+004
      Log Koc:  4.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.668 (BCF = 46.61)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.066E+017  hours   (1.278E+016 days)
    Half-Life from Model Lake : 3.345E+018  hours   (1.394E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       3.85e-009       0.848        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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