ChemSpider 2D Image | (3S,6Z)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-6,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-2,5-piperazinedione | C29H37N3O2

(3S,6Z)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-6,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-2,5-piperazinedione

  • Molecular FormulaC29H37N3O2
  • Average mass459.623 Da
  • Monoisotopic mass459.288574 Da
  • ChemSpider ID552273

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,6Z)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-6,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylen}-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6Z)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-6,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6Z)-3-Méthyl-6-{[2-(2-méthyl-3-butén-2-yl)-6,7-bis(3-méthyl-2-butén-1-yl)-1H-indol-3-yl]méthylène}-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-[[2-(1,1-dimethyl-2-propen-1-yl)-6,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene]-6-methyl-, (3Z,6S)- [ACD/Index Name]
(3Z)-3-{[2-(1,1-dimethylprop-2-en-1-yl)-6,7-bis(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methylene}-6-methylpiperazine-2,5-dione
2,5-piperazinedione, 3-[[2-(1,1-dimethyl-2-propenyl)-6,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl]methylene]-6-methyl-, (3Z)-
3-[2-(1,1-Dimethyl-allyl)-6,7-bis-(3-methyl-but-2-enyl)-1H-indol-3-ylmethylene]-6-methyl-piperazine-2,5-dione
Cristatin A
Cyclo-alanyl-6,7-disiopentenyl-2-(1',1'-dimethylallyl-8-(Z)-ene-tryptophan

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

Density: 1.1±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.6±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8377.57
ACD/KOC (pH 5.5): 22374.72
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8377.07
ACD/KOC (pH 7.4): 22373.42
Polar Surface Area: 74 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 421.5±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-017  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  0.000607
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.7851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3769
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0270
 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):  8.08E-012 Pa (6.06E-014 mm Hg)
  Log Koa (Koawin est  ): 18.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+005 
       Octanol/air (Koa) model:  2.58E+005 
   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 = 438.5915 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.559 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.275002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.694 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    :  1.69E+007
      Log Koc:  7.228 

 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 = 4.247 (BCF = 1.765e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+009  hours   (8.746E+007 days)
    Half-Life from Model Lake :  2.29E+010  hours   (9.541E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000916        0.203        1000       
   Water     0.788           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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