ChemSpider 2D Image | (3R,3aS,4S,7S,8aR)-3,7-Dihydroxy-3-isopropyl-8a-methyl-6-methylenedecahydro-4-azulenyl 4-hydroxybenzoate | C22H30O5

(3R,3aS,4S,7S,8aR)-3,7-Dihydroxy-3-isopropyl-8a-methyl-6-methylenedecahydro-4-azulenyl 4-hydroxybenzoate

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID160069

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,4S,7S,8aR)-3,7-Dihydroxy-3-isopropyl-8a-methyl-6-methylendecahydro-4-azulenyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
(3R,3aS,4S,7S,8aR)-3,7-Dihydroxy-3-isopropyl-8a-methyl-6-methylenedecahydro-4-azulenyl 4-hydroxybenzoate [ACD/IUPAC Name]
4-Hydroxybenzoate de (3R,3aS,4S,7S,8aR)-3,7-dihydroxy-3-isopropyl-8a-méthyl-6-méthylènedécahydro-4-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (3R,3aS,4S,7S,8aR)-decahydro-3,7-dihydroxy-8a-methyl-6-methylene-3-(1-methylethyl)-4-azulenyl ester [ACD/Index Name]
109517-72-8 [RN]
BENZOIC ACID,4-HYDROXY-,(3R,3AS,4S,7S,8AR)-DECAHYDRO-3,7-DIHYDROXY-8A-METHYL-6-METHYLENE-3-(1-METHYLETHYL)-4-AZULENYLESTER, REL-(+)-
Ferugin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 180.6±23.6 °C
Index of Refraction: 1.583
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.42
ACD/KOC (pH 5.5): 2617.26
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 350.95
ACD/KOC (pH 7.4): 2195.26
Polar Surface Area: 87 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 307.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  1.221
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -11.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.5868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7421
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  9.53E+003 
   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 = 116.5206 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  905.6
      Log Koc:  2.957 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.396E-004  L/mol-sec
  Kb Half-Life at pH 8:     157.359  years  
  Kb Half-Life at pH 7:    1573.591  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.029 (BCF = 1070)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+010  hours   (1.083E+009 days)
    Half-Life from Model Lake : 2.835E+011  hours   (1.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00159         2.01         1000       
   Water     8.95            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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