ChemSpider 2D Image | (+)-herboxidiene | C25H42O6

(+)-herboxidiene

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID4942968

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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(+)-herboxidiene
(6R)-5,6-Anhydro-6-{(2S,3E,5E)-6-[(2S,3S,6R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,4-dideoxy-4,6-dimethyl-3-O-methyl-L-glucitol [ACD/IUPAC Name]
(6R)-5,6-Anhydro-6-{(2S,3E,5E)-6-[(2S,3S,6R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,4-didesoxy-4,6-dimethyl-3-O-methyl-L-glucitol [German] [ACD/IUPAC Name]
(6R)-5,6-Anhydro-6-{(2S,3E,5E)-6-[(2S,3S,6R)-6-(carboxyméthyl)-3-méthyltétrahydro-2H-pyran-2-yl]-2-méthyl-3,5-heptadién-1-yl}-1,4-didésoxy-4,6-diméthyl-3-O-méthyl-L-glucitol [French] [ACD/IUPAC Name]
142861-00-5 [RN]
2,3-Anhydro-2-{(2S,3E,5E)-6-[(2S,3S,6R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methylhepta-3,5-dien-1-yl}-1,4,7-trideoxy-4-methyl-5-O-methyl-D-glycero-L-talo-heptitol
D-glycero-L-talo-Heptitol, 2,3-anhydro-2-C-[(2S,3E,5E)-6-[(2S,3S,6R)-6-(carboxymethyl)tetrahydro-3-methyl-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl]-1,4,7-trideoxy-4-methyl-5-O-methyl- [ACD/Index Name]
GEX1A
herboxidiene
2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 567.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 181.9±19.4 °C
Index of Refraction: 1.497
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 17.06
ACD/KOC (pH 5.5): 124.86
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 89 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 415.2±3.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  1.019
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -14.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4559
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4216
 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):  1.11E-008 Pa (8.35E-011 mm Hg)
  Log Koa (Koawin est  ): 19.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  7.94E+006 
   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 = 268.4693 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.685 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   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    :  18.14
      Log Koc:  1.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.820E-001  L/mol-sec
  Ka Half-Life at pH 7:     166.423  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+013  hours   (9.55E+011 days)
    Half-Life from Model Lake :   2.5E+014  hours   (1.042E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       5.18e-006       0.214        1000       
   Water     8.82            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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