ChemSpider 2D Image | TRICUMOL PHOSPHATE | C27H33O4P

TRICUMOL PHOSPHATE

  • Molecular FormulaC27H33O4P
  • Average mass452.522 Da
  • Monoisotopic mass452.211639 Da
  • ChemSpider ID68150

More details:

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

219-703-0 [EINECS]
273-066-3 [EINECS]
68937-41-7 [RN]
Phenol, 4-(1-methylethyl)-, phosphate (3:1)
Phosphate de tris(4-isopropylphényle) [French] [ACD/IUPAC Name]
TRICUMOL PHOSPHATE
Tris(4-isopropylphenyl) phosphate [ACD/IUPAC Name]
Tris(4-isopropylphenyl)phosphat [German] [ACD/IUPAC Name]
TRIS(P-ISOPROPYLPHENYL)PHOSPHATE
tris[4-(1-methylethyl)phenyl] phosphate
More...

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

Y3H2FDX0NW [DBID]
UNII:Y3H2FDX0NW [DBID]
UNII-Y3H2FDX0NW [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: 489.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 263.1±48.8 °C
Index of Refraction: 1.551
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 140588.16
ACD/KOC (pH 5.5): 168453.13
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 140588.16
ACD/KOC (pH 7.4): 168453.13
Polar Surface Area: 55 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 408.1±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) =  9.07

 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):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  2.586e-005
       log Kow used: 9.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048555 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 :   2.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.07  (KowWin est)
  Log Kaw used:  -4.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0101
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4076
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5036
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8710 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.309E+005
      Log Koc:  5.800 

 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 = 1.196 (BCF = 15.7)
       log Kow used: 9.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4253  hours   (177.2 days)
    Half-Life from Model Lake : 4.657E+004  hours   (1941 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0704          12.9         1000       
   Water     1.3             1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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