ChemSpider 2D Image | HYDROXYVALERENIC ACID | C15H22O3

HYDROXYVALERENIC ACID

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID5020644
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2E)-3-[(1R,4S,7R,7aR)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(1R,4S,7R,7aR)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
1619-16-5 [RN]
2-Propenoic acid, 3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-diméthyl-2,4,5,6,7,7a-hexahydro-1H-indén-4-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
HYDROXYVALERENIC ACID
2-PROPENOIC ACID 3-[(1R 4S 7R 7AR)-2 4 5 6 7 7A-HEXAHYDRO-1-HYDROXY-3 7-DIMETHYL-1H-INDEN-4-YL]-2-METHYL- (2E)-
Hydroxyvalerens??ure
valerenic acid, hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00091907-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 225.6±23.8 °C
Index of Refraction: 1.548
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 30.08
ACD/KOC (pH 5.5): 245.08
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.00
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 219.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-008  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  178.8
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.04 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 :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.7711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1705  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4261
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6411
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8497 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   127.393753 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.954 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.08
      Log Koc:  1.827 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.822E+006  hours   (3.676E+005 days)
    Half-Life from Model Lake : 9.625E+007  hours   (4.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00448         0.19         1000       
   Water     18.1            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.869           3.24e+003    0          
     Persistence Time: 678 hr




                    

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