ChemSpider 2D Image | 3'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione | C21H18N4O3S

3'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID2193084

More details:

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

3'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-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, 3'-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
3-(1,5-DIMETHYL-3-OXO-2-PHENYLPYRAZOL-4-YL)SPIRO[1,3-THIAZOLIDINE-2,3'-1H-INDOLE]-2',4-DIONE
3-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)spiro[1,3-thiazolidine-2,3'-indoline]-4,7-dione

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

A2085/0087675 [DBID]
BAS 04840080 [DBID]
ChemDiv1_011902 [DBID]
EU-0018709 [DBID]
MLS000112956 [DBID]
SMR000108863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.01
ACD/KOC (pH 5.5): 154.35
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.01
ACD/KOC (pH 7.4): 154.37
Polar Surface Area: 98 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 265.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-016  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  14.69
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.9368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0024  (months      )
   Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0817
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5537
 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):  9.08E-011 Pa (6.81E-013 mm Hg)
  Log Koa (Koawin est  ): 17.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+004 
       Octanol/air (Koa) model:  8.59E+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 =  62.7699 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.419E+005
      Log Koc:  5.152 

 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 = 1.355 (BCF = 22.64)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.61E+013  hours   (1.504E+012 days)
    Half-Life from Model Lake : 3.938E+014  hours   (1.641E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00051         3.5          1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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