ChemSpider 2D Image | Neoechinulin | C23H25N3O3

Neoechinulin

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID4945621

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-{[2-(2-Methyl-3-buten-2-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylen}-2,3,5-piperazintrion [German] [ACD/IUPAC Name]
(6Z)-6-{[2-(2-Methyl-3-buten-2-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-2,3,5-piperazinetrione [ACD/IUPAC Name]
(6Z)-6-{[2-(2-Méthyl-3-butén-2-yl)-6-(3-méthyl-2-butén-1-yl)-1H-indol-3-yl]méthylène}-2,3,5-pipérazinetrione [French] [ACD/IUPAC Name]
2,3,5-Piperazinetrione, 6-[[2-(1,1-dimethyl-2-propen-1-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene]-, (6Z)- [ACD/Index Name]
2,3,5-Piperazinetrione, 6-[[2-(1,1-dimethylallyl)-6-(3-methyl-2-butenyl)indol-3-yl]methylene]-
25644-25-1 [RN]
Neoechinulin
Piperazinetrione, [[2-(1,1-dimethyl-2-propenyl)-6-(3-methyl-2-butenyl)-1H-indol-3-yl]methylene]-, (Z)-
Piperazinetrione, ((2-(1,1-dimethyl-2-propenyl)-6-(3-methyl-2-butenyl)-1H-indol-3-yl)methylene)-, (Z)-

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 819.16
ACD/KOC (pH 5.5): 4224.10
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 458.05
ACD/KOC (pH 7.4): 2362.00
Polar Surface Area: 91 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 322.3±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-018  (Modified Grain method)
    Subcooled liquid VP: 5.5E-015 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):  0.001172
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -14.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.2680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9929  (months      )
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2567
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1600
 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):  7.33E-013 Pa (5.5E-015 mm Hg)
  Log Koa (Koawin est  ): 22.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+006 
       Octanol/air (Koa) model:  4.12E+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 = 343.9896 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.388 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.275002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.449 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.381E+004
      Log Koc:  4.529 

 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 = 4.021 (BCF = 1.05e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+013  hours   (8.712E+011 days)
    Half-Life from Model Lake : 2.281E+014  hours   (9.505E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00319         0.335        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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