ChemSpider 2D Image | (2R)-2-(Formyloxy)-3-(phosphonooxy)propyl valerate | C9H17O8P

(2R)-2-(Formyloxy)-3-(phosphonooxy)propyl valerate

  • Molecular FormulaC9H17O8P
  • Average mass284.200 Da
  • Monoisotopic mass284.066101 Da
  • ChemSpider ID10137733

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(Formyloxy)-3-(phosphonooxy)propyl valerate [ACD/IUPAC Name]
(2R)-2-(Formyloxy)-3-(phosphonooxy)propylvalerat [German] [ACD/IUPAC Name]
(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE
Pentanoic acid, (2R)-2-(formyloxy)-3-(phosphonooxy)propyl ester [ACD/Index Name]
Valérate de (2R)-2-(formyloxy)-3-(phosphonooxy)propyle [French] [ACD/IUPAC Name]
(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxyphosphonic acid
[(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid
PA6
PCF

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.8±6.0 kJ/mol
Flash Point: 231.1±31.5 °C
Index of Refraction: 1.474
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -3.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 210.2±3.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-008 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):  1.019e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -14.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1499  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7509
   Biowin6 (MITI Non-Linear Model):   0.7825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7466
 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):  8.56E-006 Pa (6.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4502 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2425
      Log Koc:  3.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.128E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.069  hours  
  Kb Half-Life at pH 7:       7.112  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+013  hours   (5.286E+011 days)
    Half-Life from Model Lake : 1.384E+014  hours   (5.767E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.61e-008       7.68         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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