2-Hydroxy-4-hydroxymethylphenyl 6-O-cinnamoyl-β-D-allopyranoside

Molecular FormulaC₂₂H₂₄O₉
Average mass432.421 Da
Monoisotopic mass432.142029 Da
ChemSpider ID4952879

- Double-bond stereo
- 5 of 5 defined stereocentres

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Names and Synonyms

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

2-Hydroxy-4-(hydroxymethyl)phenyl 6-O-[(2E)-3-phenyl-2-propenoyl]-β-D-allopyranoside [ACD/IUPAC Name]

2-Hydroxy-4-(hydroxymethyl)phenyl 6-O-[(2E)-3-phenylprop-2-enoyl]-β-D-allopyranoside

2-Hydroxy-4-(hydroxymethyl)phenyl-6-O-[(2E)-3-phenyl-2-propenoyl]-β-D-allopyranosid [German] [ACD/IUPAC Name]

2-Hydroxy-4-hydroxymethylphenyl 6-O-cinnamoyl-β-D-allopyranoside

6-O-[(2E)-3-Phényl-2-propenoyl]-β-D-allopyranoside de 2-hydroxy-4-(hydroxyméthyl)phényle [French] [ACD/IUPAC Name]

β-D-Allopyranoside, 2-hydroxy-4-(hydroxymethyl)phenyl 6-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]- [ACD/Index Name]

33993-67-8 [RN]

B-D-ALLOPYRANOSIDE,2-HYDROXY-4-(HYDROXYMETHYL)PHENYL, 6-(3-PHENYL-2-PROPENOATE)

rubropilosin

β-D-Allopyranoside, 2-hydroxy-4-(hydroxymethyl)phenyl, 6-(3-phenyl-2-propenoate)

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.5±0.1 g/cm³
Boiling Point:	730.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	111.9±3.0 kJ/mol
Flash Point:	255.5±26.4 °C
Index of Refraction:	1.669
Molar Refractivity:	110.6±0.3 cm³
#H bond acceptors:	9
#H bond donors:	5
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	1.11
ACD/LogD (pH 5.5):	0.43
ACD/BCF (pH 5.5):	1.25
ACD/KOC (pH 5.5):	40.89
ACD/LogD (pH 7.4):	0.42
ACD/BCF (pH 7.4):	1.23
ACD/KOC (pH 7.4):	40.01
Polar Surface Area:	146 Å²
Polarizability:	43.9±0.5 10^-24cm³
Surface Tension:	68.0±3.0 dyne/cm
Molar Volume:	296.6±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-018  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  563.9
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0794e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-024  atm-m3/mole
   Group Method:   4.66E-033  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -21.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3792
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0352  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8089
   Biowin6 (MITI Non-Linear Model):   0.2468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0641
 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):  9.13E-014 Pa (6.85E-016 mm Hg)
  Log Koa (Koawin est  ): 22.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+007 
       Octanol/air (Koa) model:  3.37E+009 
   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 = 156.4693 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.1293 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.820 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  191.7
      Log Koc:  2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.468E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.074  days   
  Kb Half-Life at pH 7:       8.900  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+020  hours   (6.837E+018 days)
    Half-Life from Model Lake :  1.79E+021  hours   (7.458E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.3e-007        1.54         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

Click to predict properties on the Chemicalize site

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2-Hydroxy-4-hydroxymethylphenyl 6-O-cinnamoyl-β-D-allopyranoside

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