ChemSpider 2D Image | 1,3-Dimethyl-5-{[1-(2-naphthylmethyl)-1H-indol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C26H21N3O2S

1,3-Dimethyl-5-{[1-(2-naphthylmethyl)-1H-indol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC26H21N3O2S
  • Average mass439.529 Da
  • Monoisotopic mass439.135437 Da
  • ChemSpider ID853630

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

1,3-Dimethyl-5-{[1-(2-naphthylmethyl)-1H-indol-3-yl]methylen}-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[1-(2-naphthylmethyl)-1H-indol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
1,3-Dimethyl-5-{[1-(2-naphthylmethyl)-1H-indol-3-yl]methylene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1,3-Diméthyl-5-{[1-(2-naphtylméthyl)-1H-indol-3-yl]méthylène}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione, dihydro-1,3-dimethyl-5-[[1-(2-naphthalenylmethyl)-1H-indol-3-yl]methylene]-2-thioxo- [ACD/Index Name]
1,3-Dimethyl-5-(1-naphthalen-2-ylmethyl-1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
1,3-dimethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
1,3-dimethyl-5-{[1-(naphthalen-2-ylmethyl)-1H-indol-3-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
496936-33-5 [RN]
AC1LK4UO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/15045351 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.1±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 130.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.58
    ACD/KOC (pH 5.5): 2461.10
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.58
    ACD/KOC (pH 7.4): 2461.10
    Polar Surface Area: 78 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 342.1±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-017  (Modified Grain method)
    Subcooled liquid VP: 4.19E-014 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):  0.002325
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.8957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1194  (months      )
   Biowin4 (Primary Survey Model) :   3.6245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2923
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6848
 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):  5.59E-012 Pa (4.19E-014 mm Hg)
  Log Koa (Koawin est  ): 18.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+005 
       Octanol/air (Koa) model:  1.32E+006 
   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 = 241.1512 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  7.239E+005
      Log Koc:  5.860 

 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 = 3.594 (BCF = 3928)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.095E+011  hours   (2.956E+010 days)
    Half-Life from Model Lake :  7.74E+012  hours   (3.225E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0138          0.984        1000       
   Water     4.84            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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