ChemSpider 2D Image | montanin A | C19H20O4

montanin A

  • Molecular FormulaC19H20O4
  • Average mass312.360 Da
  • Monoisotopic mass312.136169 Da
  • ChemSpider ID390605
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(3R,5S,5a'S,7'R)-5-(3-Furyl)-7'-methyl-3',4,4',5,5',5a',7',8'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2-one [ACD/IUPAC Name]
montanin A
Spiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2-one, 5-(3-furanyl)-3',4,4',5,5',5'a,7',8'-octahydro-7'-methyl-, (3R,5S,5a'S,7'R)- [ACD/Index Name]
(±)-montanin A
68370-49-0 [RN]

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

C09136 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.33
ACD/KOC (pH 5.5): 2834.76
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 467.33
ACD/KOC (pH 7.4): 2834.76
Polar Surface Area: 53 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 242.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  2.435
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25795 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -4.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7531
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.2670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4000
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 8.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5089 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.857E+005
      Log Koc:  5.269 

 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 = 2.573 (BCF = 374.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1594  hours   (66.41 days)
    Half-Life from Model Lake : 1.753E+004  hours   (730.6 days)

 Removal In Wastewater Treatment:
    Total removal:              42.60  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0319          1.2          1000       
   Water     12.6            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  6.92            1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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