ChemSpider 2D Image | 6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranose | C15H18O7

6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-α-L-mannopyranose

  • Molecular FormulaC15H18O7
  • Average mass310.299 Da
  • Monoisotopic mass310.105255 Da
  • ChemSpider ID4943380
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-α-L-mannopyranose [ACD/IUPAC Name]
6-Desoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-α-L-mannopyranose [German] [ACD/IUPAC Name]
6-Désoxy-1-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-α-L-mannopyranose [French] [ACD/IUPAC Name]
α-L-Mannopyranose, 6-deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
1-(4-COUMAROYL)A-RHAMNOPYRANOSE
1-(4-Coumaroyl)α-rhamnopyranose
102719-86-8 [RN]
1-Carp
α-L-Mannopyranose, 6-deoxy-, 1-(3-(4-hydroxyphenyl)-2-propenoate), (E)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 198.4±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 75.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.19
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.96
Polar Surface Area: 116 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 214.1±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  1.95e+005
       log Kow used: -0.80 (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:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-020  atm-m3/mole
   Group Method:   3.88E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0186
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1813  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7897
   Biowin6 (MITI Non-Linear Model):   0.3356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8186
 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):  1.08E-008 Pa (8.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  278 
       Octanol/air (Koa) model:  2.24E+004 
   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 = 120.4630 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.1230 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.065 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.042 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.012E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.283  days   
  Kb Half-Life at pH 7:       2.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+016  hours   (1.011E+015 days)
    Half-Life from Model Lake : 2.647E+017  hours   (1.103E+016 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       1.48e-008       1.97         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement