ChemSpider 2D Image | 2-Methoxy-4-[(1E)-1-propen-1-yl]phenyl hexopyranoside | C16H22O7

2-Methoxy-4-[(1E)-1-propen-1-yl]phenyl hexopyranoside

  • Molecular FormulaC16H22O7
  • Average mass326.342 Da
  • Monoisotopic mass326.136566 Da
  • ChemSpider ID4953441
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Methoxy-4-[(1E)-1-propen-1-yl]phenyl hexopyranoside [ACD/IUPAC Name]
2-Methoxy-4-[(1E)-1-propen-1-yl]phenylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside de 2-méthoxy-4-[(1E)-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
Hexopyranoside, 2-methoxy-4-[(1E)-1-propen-1-yl]phenyl [ACD/Index Name]
65995-51-9 [RN]
Isoconiferin

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

AIDS070482 [DBID]
AIDS-070482 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.26
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.26
Polar Surface Area: 109 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 241.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  4055
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2035e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-017  atm-m3/mole
   Group Method:   8.10E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1436
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9930  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9272
   Biowin6 (MITI Non-Linear Model):   0.4744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0967
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  263 
   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 = 136.8894 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.4894 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.938 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.888 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+013  hours   (8.057E+011 days)
    Half-Life from Model Lake : 2.109E+014  hours   (8.789E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       7.65e-005       1.28         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr




                    

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