ChemSpider 2D Image | (3R,4S,5R)-3-[(1S)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-5-(phosphonooxy)-1-cyclohexene-1-carboxylic acid | C10H16O14P2

(3R,4S,5R)-3-[(1S)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-5-(phosphonooxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC10H16O14P2
  • Average mass422.173 Da
  • Monoisotopic mass422.001526 Da
  • ChemSpider ID394938
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,4S,5R)-3-[(1S)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-5-(phosphonooxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S,5R)-3-[(1S)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-5-(phosphonooxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 3-[(1S)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-5-(phosphonooxy)-, (3R,4S,5R)- [ACD/Index Name]
Acide (3R,4S,5R)-3-[(1S)-1-carboxy-1-(phosphonooxy)éthoxy]-4-hydroxy-5-(phosphonooxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID
SKP

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

Density: 1.9±0.1 g/cm3
Boiling Point: 867.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.3±6.0 kJ/mol
Flash Point: 478.6±37.1 °C
Index of Refraction: 1.615
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -9.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 113.9±5.0 dyne/cm
Molar Volume: 216.8±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) =  -3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  1e+006
       log Kow used: -3.52 (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 Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.52  (KowWin est)
  Log Kaw used:  -36.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3194
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9760  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1124
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5962
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 32.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.01E+020 
   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 = 118.7763 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.151E+005
      Log Koc:  5.061 

 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: -3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.683E+034  hours   (2.785E+033 days)
    Half-Life from Model Lake : 7.291E+035  hours   (3.038E+034 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       4.19e-027       1.37         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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