ChemSpider 2D Image | vitetrifolin D | C24H38O5

vitetrifolin D

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID9190201

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,2R,3S,4R)-4-(3-Hydroxy-3-methyl-4-penten-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-diyl diacetate [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-(3-Hydroxy-3-methyl-4-penten-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalin-1,2-diyl-diacetat [German] [ACD/IUPAC Name]
1,2-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-4-(3-hydroxy-3-methyl-4-penten-1-yl)-3,4,8,8-tetramethyl-, 1,2-diacetate, (1S,2R,3S,4R)- [ACD/Index Name]
351427-18-4 [RN]
Diacétate de (1S,2R,3S,4R)-4-(3-hydroxy-3-méthyl-4-pentén-1-yl)-3,4,8,8-tétraméthyl-1,2,3,4,5,6,7,8-octahydronaphtalène-1,2-diyle [French] [ACD/IUPAC Name]
vitetrifolin D
(1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-diyl diacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 148.2±22.2 °C
Index of Refraction: 1.510
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12121.42
ACD/KOC (pH 5.5): 29147.16
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12121.42
ACD/KOC (pH 7.4): 29147.16
Polar Surface Area: 73 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 379.4±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-008 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):  0.02969
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3506
   Biowin2 (Non-Linear Model)     :   0.5560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6097
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7902
 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):  4.96E-006 Pa (3.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.605 
       Octanol/air (Koa) model:  26.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9127 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 =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3395
      Log Koc:  3.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.678  days   
  Kb Half-Life at pH 7:       2.346  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.243 (BCF = 1.752e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+006  hours   (8.337E+004 days)
    Half-Life from Model Lake : 2.183E+007  hours   (9.095E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00899         1.12         1000       
   Water     1.96            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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