ChemSpider 2D Image | (2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-Dimethyldecahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid | C15H24O3

(2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-Dimethyldecahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID10230642
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-Dimethyldecahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-Dimethyldecahydronaphtho[1,2-b]oxiren-7-yl]propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-diméthyldécahydronaphto[1,2-b]oxirén-7-yl]propanoïque [French] [ACD/IUPAC Name]
Naphth[1,2-b]oxirene-7-acetic acid, decahydro-α,1a,4-trimethyl-, (αR,1aR,3aS,4R,7R,7aS,7bS)- [ACD/Index Name]
[380487-65-0]
380487-65-0 [RN]
α-Epoxydihydroartemisinic acid
MFCD20260912
α-Epoxydihydroartemisinic acid
α-Epoxydihydroartemisinic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.6±6.0 kJ/mol
Flash Point: 135.9±13.9 °C
Index of Refraction: 1.509
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 10.41
ACD/KOC (pH 5.5): 102.82
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 50 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 229.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  44.3
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-009  atm-m3/mole
   Group Method:   2.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1688
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3033
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2560
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1644 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.970E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.115  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+005  hours   (7438 days)
    Half-Life from Model Lake : 1.948E+006  hours   (8.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0816          9.81         1000       
   Water     16.8            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.993           3.24e+003    0          
     Persistence Time: 741 hr




                    

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