ChemSpider 2D Image | Sinapine | C16H24NO5


  • Molecular FormulaC16H24NO5
  • Average mass310.365 Da
  • Monoisotopic mass310.164886 Da
  • ChemSpider ID80576
  • Charge - Charge

More details:

Featured data source

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

2-{[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-N,N,N-trimethylethanaminium [German] [ACD/IUPAC Name]
2-{[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-N,N,N-trimethylethanaminium [ACD/IUPAC Name]
2-{[(2E)-3-(4-Hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}-N,N,N-triméthyléthanaminium [French] [ACD/IUPAC Name]
Ethanaminium, 2-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethyl- [ACD/Index Name]
ethanaminium, 2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethyl-
Sinapic Acid Choline Ester

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

C00933 [DBID]
CHEBI:16353 [DBID]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -3.37
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  3.311e+005
       log Kow used: -1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.289E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -20.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1536
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7076
   Biowin6 (MITI Non-Linear Model):   0.6579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  9.44E+005 
   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 = 191.3528 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 194.0128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.662 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    :  974.4
      Log Koc:  2.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.128E+018  hours   (3.803E+017 days)
    Half-Life from Model Lake : 9.958E+019  hours   (4.149E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.7e-011        1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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