ChemSpider 2D Image | (-)-Rosavin | C20H28O10

(-)-Rosavin

  • Molecular FormulaC20H28O10
  • Average mass428.430 Da
  • Monoisotopic mass428.168243 Da
  • ChemSpider ID7999634
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:



Featured data source



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

(-)-Rosavin
(2E)-3-Phenyl-2-propen-1-yl 6-O-α-L-arabinopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-6-O-α-L-arabinopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2E)-3-Phenylprop-2-en-1-yl 6-O-α-L-arabinopyranosyl-β-D-glucopyranoside
1R72C0ROME
6-O-α-L-Arabinopyranosyl-β-D-glucopyranoside de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
84954-92-7 [RN]
Rosavin [Wiki]
β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl 6-O-α-L-arabinopyranosyl- [ACD/Index Name]
β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl 6-O-α-L-arabinopyranosyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 709.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.6±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.65
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.65
Polar Surface Area: 158 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 288.9±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-018  (Modified Grain method)
    Subcooled liquid VP: 7.54E-016 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):  7161
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.73E-022  atm-m3/mole
   Group Method:   1.23E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -20.150  (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)         :   0.2346
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6943
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4847
 Ready Biodegradability Prediction:   YES

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-013 Pa (7.54E-016 mm Hg)
  Log Koa (Koawin est  ): 19.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+007 
       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 = 175.7924 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.3923 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.730 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.700 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.005E+018  hours   (2.919E+017 days)
    Half-Life from Model Lake : 7.642E+019  hours   (3.184E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.25e-006       1.07         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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