ChemSpider 2D Image | 1-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3'-(4-ethoxyphenyl)-5'-methyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione | C29H29N3O3S

1-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3'-(4-ethoxyphenyl)-5'-methyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID2194983

More details:

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

1-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3'-(4-ethoxyphenyl)-5'-methyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-thiazolidine]-2,4'(1H)-dione, 1-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3'-(4-ethoxyphenyl)-5'-methyl- [ACD/Index Name]
1'-(3,4-DIHYDRO-1H-ISOQUINOLIN-2-YLMETHYL)-3-(4-ETHOXYPHENYL)-5-METHYLSPIRO[1,3-THIAZOLIDINE-2,3'-INDOLE]-2',4-DIONE
1-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-3'-(4-ethoxyphenyl)-5'-methyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione
3'-(4-ethoxyphenyl)-5'-methyl-1-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
3-(4-ethoxyphenyl)-5-methyl-6-(2-1,2,3,4-tetrahydroisoquinolylmethyl)spiro[1,3-thiazolidine-2,3'-indoline]-4,7-dione

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

A2206/0092895 [DBID]
ChemDiv1_011742 [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: 798.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 436.6±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 898.52
ACD/KOC (pH 5.5): 4261.22
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1107.73
ACD/KOC (pH 7.4): 5253.38
Polar Surface Area: 78 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 364.2±5.0 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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-016  (Modified Grain method)
    Subcooled liquid VP: 3.41E-013 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):  0.01574
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7274
   Biowin2 (Non-Linear Model)     :   0.5438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3867  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2239
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9927
 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):  4.55E-011 Pa (3.41E-013 mm Hg)
  Log Koa (Koawin est  ): 15.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+004 
       Octanol/air (Koa) model:  646 
   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 = 169.8473 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 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    :  1.895E+006
      Log Koc:  6.278 

 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 = 3.502 (BCF = 3177)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.883E+008  hours   (2.035E+007 days)
    Half-Life from Model Lake : 5.327E+009  hours   (2.22E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0093          1.51         1000       
   Water     2.85            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  36.3            3.89e+004    0          
     Persistence Time: 7.19e+003 hr

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