Found 1 result

Search term: 10470949 (Found by CSID)
ChemSpider 2D Image | echinulin-8 | C24H27N3O2

echinulin-8

  • Molecular FormulaC24H27N3O2
  • Average mass389.490 Da
  • Monoisotopic mass389.210327 Da
  • ChemSpider ID10470949

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{[2-(2-Methyl-3-buten-2-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylen}-6-methylen-2,5-piperazindion [German] [ACD/IUPAC Name]
(3Z)-3-{[2-(2-Methyl-3-buten-2-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-6-methylene-2,5-piperazinedione [ACD/IUPAC Name]
(3Z)-3-{[2-(2-Méthyl-3-butén-2-yl)-6-(3-méthyl-2-butén-1-yl)-1H-indol-3-yl]méthylène}-6-méthylène-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-[[2-(1,1-dimethyl-2-propen-1-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene]-6-methylene-, (3Z)- [ACD/Index Name]
55179-54-9 [RN]
CRYPTOECHINULINE A
echinulin-8
Neoechinulin C

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

X3GI5U3718 [DBID]
UNII:X3GI5U3718 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 884.03
ACD/KOC (pH 5.5): 4473.86
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 884.01
ACD/KOC (pH 7.4): 4473.75
Polar Surface Area: 74 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 331.0±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  0.03949
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9430  (months      )
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8749
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  2.7E+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 = 354.7836 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.707 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.449997 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.309 Min
   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    :  9.854E+005
      Log Koc:  5.994 

 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 = 3.767 (BCF = 5850)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.254E+009  hours   (3.439E+008 days)
    Half-Life from Model Lake : 9.004E+010  hours   (3.752E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00446         0.33         1000       
   Water     3.79            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement