ChemSpider 2D Image | (1R,2R,3R)-5-[(S)-[Bis(allyloxy)phosphoryl](hydroxy)methyl]-4-cyclohexene-1,2,3-triyl triacetate | C19H27O10P

(1R,2R,3R)-5-[(S)-[Bis(allyloxy)phosphoryl](hydroxy)methyl]-4-cyclohexene-1,2,3-triyl triacetate

  • Molecular FormulaC19H27O10P
  • Average mass446.385 Da
  • Monoisotopic mass446.134186 Da
  • ChemSpider ID8702742

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,3R)-5-[(S)-[Bis(allyloxy)phosphoryl](hydroxy)methyl]-4-cyclohexen-1,2,3-triyl-triacetat [German] [ACD/IUPAC Name]
(1R,2R,3R)-5-[(S)-[Bis(allyloxy)phosphoryl](hydroxy)methyl]-4-cyclohexene-1,2,3-triyl triacetate [ACD/IUPAC Name]
Phosphonic acid, P-[(S)-hydroxy[(3R,4R,5R)-3,4,5-tris(acetyloxy)-1-cyclohexen-1-yl]methyl]-, di-2-propen-1-yl ester [ACD/Index Name]
Triacétate de (1R,2R,3R)-5-[(S)-[bis(allyloxy)phosphoryl](hydroxy)méthyl]-4-cyclohexène-1,2,3-triyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 259.5±30.1 °C
Index of Refraction: 1.504
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.75
ACD/KOC (pH 5.5): 164.44
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.75
ACD/KOC (pH 7.4): 164.44
Polar Surface Area: 144 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 352.6±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) =  0.64

 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):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  1430
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -15.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2163
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7933  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0200  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7262
   Biowin6 (MITI Non-Linear Model):   0.2399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  9.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2093 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.400002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.349 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.44E+006
      Log Koc:  6.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.65E+014  hours   (1.938E+013 days)
    Half-Life from Model Lake : 5.073E+015  hours   (2.114E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7e-008          0.412        1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

Click to predict properties on the Chemicalize site


Advertisement