ChemSpider 2D Image | (3E,5Z)-6-(3-Isopropenyl-4-methyl-4-vinylcyclohexyl)-2-methyl-3,5-heptadien-2-yl alpha-D-arabinopyranoside | C25H40O5

(3E,5Z)-6-(3-Isopropenyl-4-methyl-4-vinylcyclohexyl)-2-methyl-3,5-heptadien-2-yl α-D-arabinopyranoside

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID4943768

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(3E,5Z)-6-(3-Isopropenyl-4-methyl-4-vinylcyclohexyl)-2-methyl-3,5-heptadien-2-yl α-D-arabinopyranoside [ACD/IUPAC Name]
(3E,5Z)-6-(3-Isopropenyl-4-methyl-4-vinylcyclohexyl)-2-methyl-3,5-heptadien-2-yl-α-D-arabinopyranosid [German] [ACD/IUPAC Name]
α-D-Arabinopyranoside de (3E,5Z)-6-(3-isopropényl-4-méthyl-4-vinylcyclohexyl)-2-méthyl-3,5-heptadién-2-yle [French] [ACD/IUPAC Name]
α-D-Arabinopyranoside, (2E,4Z)-5-[4-ethenyl-4-methyl-3-(1-methylethenyl)cyclohexyl]-1,1-dimethyl-2,4-hexadien-1-yl [ACD/Index Name]
α-D-Arabinopyranoside, 5-(4-ethenyl-4-methyl-3-(1-methylethenyl)cyclohexyl)-1,1-dimethyl-2,4-hexadienyl
133470-56-1 [RN]
Fucoside B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6207.78
ACD/KOC (pH 5.5): 18054.09
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6207.75
ACD/KOC (pH 7.4): 18053.99
Polar Surface Area: 79 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 386.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-014  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  0.004436
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.494E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0391
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2876
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1780
 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):  9.44E-010 Pa (7.08E-012 mm Hg)
  Log Koa (Koawin est  ): 15.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+003 
       Octanol/air (Koa) model:  1.96E+003 
   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 = 326.1795 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.610 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.597500 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.358 Min
   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    :  279.4
      Log Koc:  2.446 

 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 = 4.449 (BCF = 2.813e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.005E+007  hours   (3.335E+006 days)
    Half-Life from Model Lake : 8.733E+008  hours   (3.639E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00625         0.39         1000       
   Water     2.4             900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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