ChemSpider 2D Image | mollenine A | C22H28N2O3

mollenine A

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID4482002

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5aS,10bS,11aR)-3-Isobutyl-10b-(3-methyl-2-buten-1-yl)-6,10b,11,11a-tetrahydro[1,4]oxazino[4',3':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3R,5aS,10bS,11aR)-3-Isobutyl-10b-(3-methyl-2-buten-1-yl)-6,10b,11,11a-tetrahydro[1,4]oxazino[4',3':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3R,5aS,10bS,11aR)-3-Isobutyl-10b-(3-méthyl-2-butén-1-yl)-6,10b,11,11a-tétrahydro[1,4]oxazino[4',3':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
(3R,5aS,10bS,11aR)-3-Isobutyl-10b-(3-methylbut-2-en-1-yl)-6,10b,11,11a-tetrahydro[1,4]oxazino[4',3':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
[1,4]Oxazino[4',3':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6,10b,11,11a-tetrahydro-10b-(3-methyl-2-buten-1-yl)-3-(2-methylpropyl)-, (3R,5aS,10bS,11aR)- [ACD/Index Name]
mollenine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513895/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 191.07
ACD/KOC (pH 5.5): 1494.16
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.19
ACD/KOC (pH 7.4): 1495.11
Polar Surface Area: 59 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 304.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-009 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):  0.3658
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.7144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0611
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  0.971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.6738 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5E+004
      Log Koc:  4.176 

 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 = 3.012 (BCF = 1027)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+006  hours   (1.145E+005 days)
    Half-Life from Model Lake : 2.998E+007  hours   (1.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00978         0.43         1000       
   Water     10              1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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