ChemSpider 2D Image | Phosphoryltris(methylene) trihexanoate | C21H39O7P

Phosphoryltris(methylene) trihexanoate

  • Molecular FormulaC21H39O7P
  • Average mass434.504 Da
  • Monoisotopic mass434.243347 Da
  • ChemSpider ID204240

More details:

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

Hexanoic acid, [bis[[(1-oxohexyl)oxy]methyl]phosphinyl]methyl ester [ACD/Index Name]
Phosphoryltrimethylen-trihexanoat [German] [ACD/IUPAC Name]
Phosphoryltris(methylene) trihexanoate [ACD/IUPAC Name]
Trihexanoate de phosphoryltriméthylène [French] [ACD/IUPAC Name]
[DI(HEXANOYLOXY)METHYLPHOSPHORYL]METHYL HEXANOATE
4851-95-0 [RN]
93930-02-0 [RN]
bis(hexanoyloxymethyl)phosphorylmethyl hexanoate
PHOSPHORYLTRIMETHANEDIYL TRIHEXANOATE

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

NSC33614 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 301.3±49.1 °C
Index of Refraction: 1.457
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14796.69
ACD/KOC (pH 5.5): 33619.50
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14796.69
ACD/KOC (pH 7.4): 33619.50
Polar Surface Area: 106 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 409.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  0.7712
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3885
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5546  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7149  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1931
   Biowin6 (MITI Non-Linear Model):   0.9786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5496
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  4.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9782 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+006
      Log Koc:  6.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.880E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.674  days   
  Kb Half-Life at pH 7:       1.168  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.351 (BCF = 224.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.61E+007  hours   (4.004E+006 days)
    Half-Life from Model Lake : 1.048E+009  hours   (4.368E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0014          14.3         1000       
   Water     17.9            208          1000       
   Soil      80.7            416          1000       
   Sediment  1.35            1.87e+003    0          
     Persistence Time: 470 hr

Click to predict properties on the Chemicalize site


Advertisement