ChemSpider 2D Image | Kalmegh | C20H30O5

Kalmegh

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID16735664
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalenyl]ethyliden}dihydro-2(3H)-furanon
(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyliden}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthylidène}dihydro-2(3H)-furanone
(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthylidène}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3E)-4-Hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one
(3E)-4-hydroxy-3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one
[1R-[1a[E(S*)],4ab,5a,6a,8aa]]-3-[2-[Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
2(3H)-Furanone, 3-[2-[(1R,4aS,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E)- [ACD/Index Name]
226-852-5 [EINECS]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 195.5±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.27
ACD/KOC (pH 5.5): 256.25
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 256.25
Polar Surface Area: 87 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 287.9±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-014  (Modified Grain method)
    MP  (exp database):  218 dec deg C
    Subcooled liquid VP: 6.27E-012 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):  146.9
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  914.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -8.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.8827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8985
   Biowin6 (MITI Non-Linear Model):   0.5776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0322
 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):  8.36E-010 Pa (6.27E-012 mm Hg)
  Log Koa (Koawin est  ): 10.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+003 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4664 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 =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  328.2
      Log Koc:  2.516 

 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 = 0.763 (BCF = 5.789)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+007  hours   (1.033E+006 days)
    Half-Life from Model Lake : 2.705E+008  hours   (1.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0702          1.31         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 832 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form