[(1S,3'R,4b'S,8'R,8a'S,10'S)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (non-p referred name)

Molecular FormulaC₂₂H₂₈O₈
Average mass420.453 Da
Monoisotopic mass420.178406 Da
ChemSpider ID2032954

- 6 of 8 defined stereocentres

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Names and Synonyms

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

[(1S,3'R,4b'S,8'R,8a'S,10'S)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (non-p referred name) [ACD/IUPAC Name]

Acide [(1S,3'R,4b'S,8'R,8a'S,10'S)-10'-(formyloxy)-3',9'-dihydroxy-2,4b',8'-triméthyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-décahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acétique (no n-preferred name) [French] [ACD/IUPAC Name]

Spiro[cyclopropane-1,2'(1'H)-phenanthrene]-8'-acetic acid, 10'-(formyloxy)-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-3',9'-dihydroxy-2,4'b,8'-trimethyl-1',4'-dioxo-, (1S,3'R,4'bS,8'R,8'aS,10'S)- [ACD/Index Name]

1029874-66-5 [RN]

2-((1S,3'R,4b'S,8'R,8a'S,10'S)-10'-(formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl)acetic acid

2-[(1R,4aS,6R,7S,9S,10aS)-9-formyloxy-6,10-dihydroxy-1,2',4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-1-yl]acetic acid

MFCD30176713

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	654.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization:	110.4±6.0 kJ/mol
Flash Point:	227.9±25.0 °C
Index of Refraction:	1.602
Molar Refractivity:	102.2±0.4 cm³
#H bond acceptors:	8
#H bond donors:	3
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	0.98
ACD/LogD (pH 5.5):	0.52
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	16.85
ACD/LogD (pH 7.4):	-1.28
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	138 Å²
Polarizability:	40.5±0.5 10^-24cm³
Surface Tension:	65.7±5.0 dyne/cm
Molar Volume:	297.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-013 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):  27.41
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -15.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.1111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9385
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8218
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 18.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  7.24E+005 
   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 = 133.3397 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.278  hours  
  Kb Half-Life at pH 7:       7.199  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+014  hours   (1.177E+013 days)
    Half-Life from Model Lake : 3.082E+015  hours   (1.284E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.000324        1.78         1000       
   Water     14.4            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site

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[(1S,3'R,4b'S,8'R,8a'S,10'S)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (non-p referred name)

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