ChemSpider 2D Image | KJ9800000 | C18H39O7P


  • Molecular FormulaC18H39O7P
  • Average mass398.472 Da
  • Monoisotopic mass398.243347 Da
  • ChemSpider ID6292

More details:

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

201-122-9 [EINECS]
4-01-00-02422 (Beilstein Handbook Reference) [Beilstein]
78-51-3 [RN]
Phosphate de tris(2-butoxyéthyle) [French] [ACD/IUPAC Name]
phosphoric acid tris(2-butoxyethyl) ester
Phosphoric acid, tri(butoxyethyl) ester
Phosphoric acid, tributoxyethyl ester
Phosphoric acid, tris(2-butoxyethyl) ester

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

RYA6940G86 [DBID]
AI3-04596 [DBID]
BRN 1716010 [DBID]
C14446 [DBID]
HSDB 2564 [DBID]
KP 140 [DBID]
NCGC00091600-01 [DBID]
NCIOpen2_007840 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 413.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 241.5±47.7 °C
    Index of Refraction: 1.443
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 21
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.53
    ACD/KOC (pH 5.5): 1814.29
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.53
    ACD/KOC (pH 7.4): 1814.29
    Polar Surface Area: 82 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 388.0±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) =  3.00
        Log Kow (Exper. database match) =  3.75
           Exper. Ref:  Chem Inspect Test Inst (1992)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  433.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  85.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
        MP  (exp database):  -70 deg C
        BP  (exp database):  221 @ 4 mm Hg deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.963
           log Kow used: 3.75 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1100 mg/L (25 deg C)
            Exper. Ref:  BEILSTEIN
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  604.16 mg/L
        Wat Sol (Exper. database match) =  1100.00
           Exper. Ref:  BEILSTEIN
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters (phosphate)
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.20E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.285E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.75  (exp database)
      Log Kaw used:  -9.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.059
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1550
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3413  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.5162  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4283
       Biowin6 (MITI Non-Linear Model):   0.1587
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2107
     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):  0.000164 Pa (1.23E-006 mm Hg)
      Log Koa (Koawin est  ): 13.059
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0183 
           Octanol/air (Koa) model:  2.81 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.398 
           Mackay model           :  0.594 
           Octanol/air (Koa) model:  0.996 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 128.7102 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.997 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.662E+005
          Log Koc:  5.669 
     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 = 1.408 (BCF = 25.56)
           log Kow used: 3.75 (expkow database)
     Volatilization from Water:
        Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.739E+007  hours   (4.058E+006 days)
        Half-Life from Model Lake : 1.062E+009  hours   (4.427E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              20.08  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.84  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       0.000413        1.99         1000       
       Water     18.1            208          1000       
       Soil      81              416          1000       
       Sediment  0.886           1.87e+003    0          
         Persistence Time: 468 hr

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