ChemSpider 2D Image | paspaline | C28H39NO2

paspaline

  • Molecular FormulaC28H39NO2
  • Average mass421.615 Da
  • Monoisotopic mass421.298065 Da
  • ChemSpider ID102950

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

11024-56-9 [RN]
2-[(2S,4aS,4bR,6aS,12bS,12cS,14aS)-4a,12b,12c-Trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol [ACD/IUPAC Name]
2-[(2S,4aS,4bR,6aS,12bS,12cS,14aS)-4a,12b,12c-Trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(2S,4aS,4bR,6aS,12bS,12cS,14aS)-4a,12b,12c-Triméthyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tétradécahydro-2H-chroméno[5',6':6,7]indéno[1,2-b]indol-2-yl]-2-propanol [French] [ACD/IUPAC Name]
2H-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-α,α,4a,12b,12c-pentamethyl-, (2S,4aS,4bR,6aS,12bS,12cS,14aS)- [ACD/Index Name]
3Q9SGU351D
paspaline
2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-α,α,4a,12b,12c-pentamethyl-, (2S-(2α,4aα,4bβ,6aα,12bβ,12cα,14aβ))-
UNII:3Q9SGU351D

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47594.00
ACD/KOC (pH 5.5): 77584.38
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47594.05
ACD/KOC (pH 7.4): 77584.47
Polar Surface Area: 45 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 369.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.016
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   1.54E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4816
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3354  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5474  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2217
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       Octanol/air (Koa) model:  2.37E+004 
   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 = 290.0253 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.553 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    :  3.949E+005
      Log Koc:  5.597 

 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 = 3.941 (BCF = 8729)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+009  hours   (1.848E+008 days)
    Half-Life from Model Lake : 4.839E+010  hours   (2.016E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00298         0.885        1000       
   Water     1.41            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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