ChemSpider 2D Image | Dihydroartemisic acid | C15H24O2

Dihydroartemisic acid

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID9196075
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R)-2-[(1R,4R,4aS,8aS)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(1R,4R,4aS,8aS)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalinyl]propansäure [German] [ACD/IUPAC Name]
1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-α,4,7-trimethyl-, (αR,1R,4R,4aS,8aS)- [ACD/Index Name]
Acide (2R)-2-[(1R,4R,4aS,8aS)-4,7-diméthyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalényl]propanoïque [French] [ACD/IUPAC Name]
Dihydroartemisic acid
dihydroartemisinic acid
(2R)-2-[(1R,4R,4aS,8aS)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
(αR,1R,4R,4aS,8aS)-1,2,3,4,4a,5,6,8a-octahydro-α,4,7-trimethyl-1-naphthaleneacetic acid
(αR,1R,4R,4aS,8aS)-1,2,3,4,4a,5,6,8a-octahydro-α,4,7-trimethyl-1-naphthaleneacetic acid
85031-59-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 358.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.4±6.0 kJ/mol
Flash Point: 255.7±14.4 °C
Index of Refraction: 1.492
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 335.30
ACD/KOC (pH 5.5): 1235.59
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 19.47
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 236.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000202 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):  3.494
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -3.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2225
 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):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 8.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.0118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1584 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 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): 0.00642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.128 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      206.1  hours   (8.589 days)
    Half-Life from Model Lake :       2378  hours   (99.07 days)

 Removal In Wastewater Treatment:
    Total removal:              78.95  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0422          0.504        1000       
   Water     17.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  22.1            3.24e+003    0          
     Persistence Time: 576 hr




                    

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