ChemSpider 2D Image | 1-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)indoline-2,3-dione | C19H16N2O3

1-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)indoline-2,3-dione

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID4101155

More details:

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

1-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)indoline-2,3-dione
1-[2-(3,4-Dihydro-2(1H)-isochinolinyl)-2-oxoethyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-
1H-Indole-2,3-dione, 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]- [ACD/Index Name]
696626-43-4 [RN]
1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzo[d]azolidine-2,3-dione
1-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-1H-indole-2,3-dione
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-2,3-dione
More...

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

A3605/0152774 [DBID]
ZINC04694472 [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: 566.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 274.3±25.2 °C
Index of Refraction: 1.653
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.07
ACD/KOC (pH 5.5): 349.19
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.07
ACD/KOC (pH 7.4): 349.19
Polar Surface Area: 58 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 237.2±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 7.35E-009 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):  268.1
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.757E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0700
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2863
 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):  9.8E-007 Pa (7.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  0.923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7821 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.7
      Log Koc:  2.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.690 (BCF = 4.893)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+009  hours   (1.062E+008 days)
    Half-Life from Model Lake : 2.781E+010  hours   (1.159E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000755        5.73         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement