ChemSpider 2D Image | 12-epi-scalaradial | C27H40O4

12-epi-scalaradial

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID10272826

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate [ACD/IUPAC Name]
(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-Diformyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
1,2-Chrysenedicarboxaldehyde, 12-(acetyloxy)-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R,4aS,4bR,6aS,10aS,10bR,12R,12aS)- [ACD/Index Name]
12-epi-scalaradial
72300-72-2 [RN]
Acétate de (4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentaméthyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadécahydro-6-chrysényle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 213.4±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78693.76
ACD/KOC (pH 5.5): 111197.23
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78693.76
ACD/KOC (pH 7.4): 111197.23
Polar Surface Area: 60 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 390.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  0.02713
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5884  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0830
   Biowin6 (MITI Non-Linear Model):   0.6974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2776
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0056 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.944E+004
      Log Koc:  4.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.695 (BCF = 4953)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.623E+005  hours   (3.176E+004 days)
    Half-Life from Model Lake : 8.317E+006  hours   (3.465E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0076          2.42         1000       
   Water     1.93            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  38.9            3.89e+004    0          
     Persistence Time: 9.35e+003 hr

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