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ChemSpider 2D Image | Vibsanin P | C25H38O5

Vibsanin P

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID558823
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,3E,5S,7E,11S)-8-(Hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
(1R,2R,3E,5S,7E,11S)-8-(Hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1R,2R,3E,5S,7E,11S)-8-(Hydroxymethyl)-5-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl 3-methylbut-2-enoate
2-Butenoic acid, 3-methyl-, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl ester [ACD/Index Name]
2-butenoic acid, 3-methyl-, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl ester
3-Méthyl-2-buténoate de (1R,2R,3E,5S,7E,11S)-8-(hydroxyméthyl)-5-[(2E)-4-hydroxy-4-méthyl-2-pentén-1-yl]-1,5-diméthyl-12-oxabicyclo[9.1.0]dodéca-3,7-dién-2-yle [French] [ACD/IUPAC Name]
Vibsanin P
3-Methyl-but-2-enoic acid 8-hydroxymethyl-5-(4-hydroxy-4-methyl-pent-2-enyl)-1,5-dimethyl-12-oxa-bicyclo[9.1.0]dodeca-3,7-dien-2-yl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 171.1±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1849.04
ACD/KOC (pH 5.5): 7587.12
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1849.04
ACD/KOC (pH 7.4): 7587.12
Polar Surface Area: 79 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 380.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-013  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.01966
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0180
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.1322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2670
 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):  1.01E-008 Pa (7.55E-011 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  182 
   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 = 252.3553 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 259.9553 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.625 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.099998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    52.668751 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.528 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.522 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  242.5
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.448E-004  L/mol-sec
  Kb Half-Life at pH 8:     151.667  years  
  Kb Half-Life at pH 7:    1516.673  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.559E-001  L/mol-sec
  Ka Half-Life at pH 7:     313.511  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.877 (BCF = 7542)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.159E+007  hours   (1.733E+006 days)
    Half-Life from Model Lake : 4.537E+008  hours   (1.891E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00445         0.348        1000       
   Water     3.23            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 3.68e+003 hr




                    

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