ChemSpider 2D Image | (3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale
n-3-yl acetate | C32H52O3

(3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate

  • Molecular FormulaC32H52O3
  • Average mass484.754 Da
  • Monoisotopic mass484.391632 Da
  • ChemSpider ID2339918
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate [ACD/IUPAC Name]
(3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthali n-3-yl-acetat [German] [ACD/IUPAC Name]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 11-acetate, (3S,4aR,6aS,9aR,11S,13aR,13bS,15 aS,15bR)- [ACD/Index Name]
Acétate de (3S,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-hydroxy-4,4,7a,10,10,13a,15b-heptaméthyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a ]naphtalén-3-yle [French] [ACD/IUPAC Name]
38746-57-5 [RN]
C(14a)-Homo-27-norgammacer-14-ene-3,21-diol, 21-acetate, (3β,21α)-
Serratenediol-21-acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 196.5±22.9 °C
Index of Refraction: 1.539
Molar Refractivity: 143.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 10.03
ACD/LogD (pH 5.5): 9.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3177832.50
ACD/LogD (pH 7.4): 9.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3177832.50
Polar Surface Area: 47 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 456.6±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) =  8.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  0.0001086
       log Kow used: 8.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.70  (KowWin est)
  Log Kaw used:  -4.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0700
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7395  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2040
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  7.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5891 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.442E+006
      Log Koc:  6.388 

 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 = 2.486 (BCF = 306.4)
       log Kow used: 8.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3139  hours   (130.8 days)
    Half-Life from Model Lake : 3.443E+004  hours   (1434 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00211         0.483        1000       
   Water     0.749           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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