ChemSpider 2D Image | (1E)-1-Chloro-3-ethyl-1-penten-4-yn-3-yl beta-D-glucopyranosiduronic acid | C13H17ClO7

(1E)-1-Chloro-3-ethyl-1-penten-4-yn-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC13H17ClO7
  • Average mass320.723 Da
  • Monoisotopic mass320.066284 Da
  • ChemSpider ID4947767
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(1E)-1-Chlor-3-ethyl-1-penten-4-in-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
(1E)-1-Chloro-3-ethyl-1-penten-4-yn-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (1E)-1-chloro-3-éthyl-1-pentén-4-yn-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (2E)-3-chloro-1-ethyl-1-ethynyl-2-propen-1-yl [ACD/Index Name]
56050-11-4 [RN]
Ethchlorvynol C-glucuronide
Ethchlorvynol glucuronide
β-D-Glucopyranosiduronic acid, 3-chloro-1-ethyl-1-ethynyl-2-propenyl

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

Density: 1.5±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 216.9±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  3968
       log Kow used: 0.89 (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:
       Vinyl/Allyl Halides-acid
       Vinyl/Allyl Ethers-acid
       Propargyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -15.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1537
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6186
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5544
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  7.59E+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 =  73.6884 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.2844 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.742 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015512 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028025 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    73.876 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.892 Days (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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+014  hours   (7.115E+012 days)
    Half-Life from Model Lake : 1.863E+015  hours   (7.762E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.29e-006       3.48         1000       
   Water     35.4            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr




                    

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