ChemSpider 2D Image | MFCD00041907 | C21H21O4P

MFCD00041907

  • Molecular FormulaC21H21O4P
  • Average mass368.363 Da
  • Monoisotopic mass368.117737 Da
  • ChemSpider ID10758

More details:

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

209-241-8 [EINECS]
563-04-2 [RN]
MFCD00041907
Phosphate de tris(3-méthylphényle) [French] [ACD/IUPAC Name]
Phosphoric acid, tris(3-methylphenyl) ester [ACD/Index Name]
TRI-M-CRESYL PHOSPHATE
Tri-m-tolyl phosphate
Tris(3-methylphenyl) phosphate [ACD/IUPAC Name]
Tris(3-methylphenyl)phosphat [German] [ACD/IUPAC Name]
[563-04-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W09Q34ON6J [DBID]
AI3-00520 [DBID]
BRN 1892885 [DBID]
CBDivE_016281 [DBID]
CCRIS 5948 [DBID]
CCRIS 6421 [DBID]
HSDB 4084 [DBID]
HSDB 4085 [DBID]
NSC 4055 [DBID]
NSC 438 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2664.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 150 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 563042; Active phase: OV-101; Carrier gas: He; Substrate: Chromosorb 750; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T.; Benoit, F.M., Gas chromatographic determination of trialkyl/aryl phosphates in drinking water, following isolation using macroreticular resin, J. Ass. Offic. Anal. Chem, 64(4), 1981, 991-998.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 234.3±48.8 °C
Index of Refraction: 1.581
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3717.01
ACD/KOC (pH 5.5): 12506.59
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3717.01
ACD/KOC (pH 7.4): 12506.59
Polar Surface Area: 55 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 306.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    MP  (exp database):  25.5 deg C
    BP  (exp database):  260 @ 15 mm Hg deg C
    Subcooled liquid VP: 1.1E-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):  0.01837
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -5.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0501
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0061
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8974
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7129 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.225E+004
      Log Koc:  4.347 

 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 = 3.404 (BCF = 2534)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+004  hours   (875.2 days)
    Half-Life from Model Lake : 2.293E+005  hours   (9555 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0891          8.94         1000       
   Water     2.79            900          1000       
   Soil      36.2            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site


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