ChemSpider 2D Image | (5aR,6S,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione | C22H27N3O6

(5aR,6S,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

  • Molecular FormulaC22H27N3O6
  • Average mass429.466 Da
  • Monoisotopic mass429.189972 Da
  • ChemSpider ID91004
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5aR,6S,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indol-5,14-dion [German] [ACD/IUPAC Name]
(5aR,6S,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione [ACD/IUPAC Name]
(5aR,6S,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-méthylpropyl)-9-méthoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione [French] [ACD/IUPAC Name]
5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR,6S,12S,14aS)- [ACD/Index Name]
51177-07-2 [RN]
5H, 14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3, 4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a, 6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, [5ar-(5aα,6α,12β,14aα)]-
5H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR-(5a-α,6a-α,12-β,14a-α))-
5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1, 6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12, 14a-octahydro-5a, 6-dihydroxy-12- (2-hydroxy-2-methylpropyl)-9-methoxy-, [5aR-(5aα,6α,12β,14aα)]-
5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, [5ar-(5aα,6α,12β,14aα)]-
TR 2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 353637 [DBID]
NSC353637 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 756.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.54
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.52
Polar Surface Area: 126 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 282.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-020  (Modified Grain method)
    Subcooled liquid VP: 1.31E-017 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):  194.2
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -14.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8862
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8193  (months      )
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3067
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4108
 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):  1.75E-015 Pa (1.31E-017 mm Hg)
  Log Koa (Koawin est  ): 16.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+009 
       Octanol/air (Koa) model:  2.93E+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 = 266.3955 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.909 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  373.2
      Log Koc:  2.572 

 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 = 0.214 (BCF = 1.639)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.828E+013  hours   (1.595E+012 days)
    Half-Life from Model Lake : 4.176E+014  hours   (1.74E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0532          0.964        1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 825 hr




                    

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