ChemSpider 2D Image | Triglochinin | C14H17NO10

Triglochinin

  • Molecular FormulaC14H17NO10
  • Average mass359.285 Da
  • Monoisotopic mass359.085236 Da
  • ChemSpider ID4444568

  • 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

(2Z,4E)-4-[Cyan(β-D-glucopyranosyloxy)methylen]-2-hexendisäure [German] [ACD/IUPAC Name]
(2Z,4E)-4-[Cyano(β-D-glucopyranosyloxy)methylene]-2-hexenedioic acid [ACD/IUPAC Name]
2-Hexenedioic acid, 4-[cyano(β-D-glucopyranosyloxy)methylene]-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-4-[cyano(β-D-glucopyranosyloxy)méthylène]-2-hexènedioïque [French] [ACD/IUPAC Name]
Triglochinin
28876-11-1 [RN]
2-Hexenedioic acid,4-(cyano(β-D-glucopyranosyloxy)methylene)-, (E,Z)-
2-Hexenedioic acid,4-(cyano(β-D-glucopyranosyloxy)methylene)-,(E,Z)-

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

C08342 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 770.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 419.8±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -4.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 101.3±5.0 dyne/cm
Molar Volume: 214.8±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) =  -3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-019  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  1e+006
       log Kow used: -3.91 (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:
       Allylic/Vinyl Nitriles-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.562E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.91  (KowWin est)
  Log Kaw used:  -20.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.8099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6746  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5336  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8982
   Biowin6 (MITI Non-Linear Model):   0.2188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3284
 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):  7.45E-014 Pa (5.59E-016 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+007 
       Octanol/air (Koa) model:  7.03E+003 
   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 =  82.7043 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.316250 E-17 cm3/molecule-sec
      Half-Life =     0.871 Days (at 7E11 mol/cm3)
      Half-Life =     20.896 Hrs
   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: -3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+019  hours   (4.404E+017 days)
    Half-Life from Model Lake : 1.153E+020  hours   (4.804E+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       1.15e-005       2.7          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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