(3Z,5aS,10bR,11aS)-10b-(2-Methyl-3-buten-2-yl)-3-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

Molecular FormulaC₂₇H₃₁N₅O₂
Average mass457.567 Da
Monoisotopic mass457.247772 Da
ChemSpider ID13082655

- Double-bond stereo
- 3 of 3 defined stereocentres

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Names and Synonyms

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

(3Z,5aS,10bR,11aS)-10b-(2-Methyl-3-buten-2-yl)-3-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylen}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]

(3Z,5aS,10bR,11aS)-10b-(2-Methyl-3-buten-2-yl)-3-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]

(3Z,5aS,10bR,11aS)-10b-(2-Méthyl-3-butén-2-yl)-3-{[5-(2-méthyl-3-butén-2-yl)-1H-imidazol-4-yl]méthylène}-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]

2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propen-1-yl)-3-[[5-(1,1-dimethyl-2-propen-1-yl)-1H-imidazol-4-yl]methylene]-6,10b,11,11a-tetrahydro-, (3Z,5aS,10bR,11a S)- [ACD/Index Name]

871982-52-4 [RN]

Roquefortine E

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	758.6±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	110.5±3.0 kJ/mol
Flash Point:	412.6±32.9 °C
Index of Refraction:	1.649
Molar Refractivity:	131.0±0.4 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.12
ACD/LogD (pH 5.5):	3.37
ACD/BCF (pH 5.5):	205.49
ACD/KOC (pH 5.5):	1500.04
ACD/LogD (pH 7.4):	3.44
ACD/BCF (pH 7.4):	242.96
ACD/KOC (pH 7.4):	1773.58
Polar Surface Area:	90 Å²
Polarizability:	51.9±0.5 10^-24cm³
Surface Tension:	60.7±5.0 dyne/cm
Molar Volume:	359.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-018  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.8969
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.088E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1645
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2201
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9314
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 16.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  5.92E+003 
   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 = 219.6281 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 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    :  2.026E+005
      Log Koc:  5.307 

 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 = 2.160 (BCF = 144.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+011  hours   (1.004E+010 days)
    Half-Life from Model Lake : 2.627E+012  hours   (1.095E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0108          1.06         1000       
   Water     6.85            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  1.34            3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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(3Z,5aS,10bR,11aS)-10b-(2-Methyl-3-buten-2-yl)-3-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

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