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Search term: 3alpha-hydroxy-3,5-dihydromonacolin L (Found by synonym)
ChemSpider 2D Image | 3alpha-hydroxy-3,5-dihydromonacolin L acid | C19H32O5

3α-hydroxy-3,5-dihydromonacolin L acid

  • Molecular FormulaC19H32O5
  • Average mass340.454 Da
  • Monoisotopic mass340.224976 Da
  • ChemSpider ID169180

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,5R)-3,5-Dihydroxy-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]heptanoic acid [ACD/IUPAC Name]
(3R,5R)-3,5-Dihydroxy-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalinyl]heptansäure [German] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,3-trihydroxy-2,6-dimethyl-, (βR,δR,1R,2R,3S,6R,8aR)- [ACD/Index Name]
3α-hydroxy-3,5-dihydromonacolin L acid
Acide (3R,5R)-3,5-dihydroxy-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-diméthyl-1,2,3,5,6,7,8,8a-octahydro-1-naphtalényl]heptanoïque [French] [ACD/IUPAC Name]
(3R,5R)-3,5-DIHYDROXY-7-[(1R,2R,3S,6R,8AR)-3-HYDROXY-2,6-DIMETHYL-1,2,3,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-YL]HEPTANOIC ACID
113855-37-1 [RN]
3-ADML
3-Hydroxy-3,5-dihydromonacolin L
3α-Hydroxy-3,5-dihydromonacolin L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 310.9±25.2 °C
Index of Refraction: 1.551
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 25.45
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 287.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-011 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):  62.75
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3579.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1343
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5886
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7980
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.13E-009 Pa (2.35E-011 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  957 
       Octanol/air (Koa) model:  6.67 
   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 = 138.5623 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  67.31
      Log Koc:  1.828 

 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: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+009  hours   (6.738E+007 days)
    Half-Life from Model Lake : 1.764E+010  hours   (7.351E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.074           0.475        1000       
   Water     27.5            208          1000       
   Soil      72.2            416          1000       
   Sediment  0.282           1.87e+003    0          
     Persistence Time: 288 hr

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