ChemSpider 2D Image | (3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)-12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione | C21H27NO3

(3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)-12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID552380

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)-12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrol-1,9(2H)-dion [German] [ACD/IUPAC Name]
(3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)-12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione [ACD/IUPAC Name]
(3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)-12-Hydroxy-3,11a-diméthyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodécahydro-1H-naphto[2',1':4,5]indéno[1,7a-c]pyrrole-1,9(2H)-dione [French] [ACD/IUPAC Name]
1H-Naphth[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione, 3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-12-hydroxy-3,11a-dimethyl-, (3S,3aS,5aR,5bS,11aS,11bS,12S,13aR)- [ACD/Index Name]
12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione [ACD/IUPAC Name]
12-Hydroxy-3,11a-dimethyl-3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-2H-2-aza-pentaleno[1,6a-a]phenanthrene-1,9-dione
1H-Naphth[2',1':4,5]indeno[1,7a-c]pyrrole-1,9(2H)-dione, 3,3a,4,5,5a,5b,6,7,11a,11b,12,13-dodecahydro-12-hydroxy-3,11a-dimethyl- [ACD/Index Name]
pubamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.75
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 180.75
Polar Surface Area: 66 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 269.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.42E-011 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):  578.5
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  746.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -14.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1036  (months      )
   Biowin4 (Primary Survey Model) :   3.3609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4297
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4025
 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):  7.23E-009 Pa (5.42E-011 mm Hg)
  Log Koa (Koawin est  ): 15.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  415 
       Octanol/air (Koa) model:  460 
   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 =  92.2890 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  1720
      Log Koc:  3.236 

 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 = 0.275 (BCF = 1.883)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.452E+012  hours   (1.855E+011 days)
    Half-Life from Model Lake : 4.857E+013  hours   (2.024E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.74e-005       2.46         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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