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ChemSpider 2D Image | TpTp | C21H21P

TpTp

  • Molecular FormulaC21H21P
  • Average mass304.365 Da
  • Monoisotopic mass304.138092 Da
  • ChemSpider ID13352

More details:

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

1038-95-5 [RN]
213-863-5 [EINECS]
MFCD00008542 [MDL number]
Phosphine, tris(4-methylphenyl)- [ACD/Index Name]
SZ3880000
TpTp
tri(p-tolyl)phosphine
Tri-p-tolylphosphine
Tris(4-methylphenyl)phosphin [German] [ACD/IUPAC Name]
Tris(4-methylphenyl)phosphine [ACD/IUPAC Name]
More...

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

287830_ALDRICH [DBID]
BRN 0651045 [DBID]
CCRIS 4693 [DBID]
NCI60_042173 [DBID]
NSC 97371 [DBID]
NSC97371 [DBID]

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

Density:
Boiling Point: 399.8±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 206.3±33.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23372.17
ACD/KOC (pH 5.5): 46633.79
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23372.17
ACD/KOC (pH 7.4): 46633.79
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    MP  (exp database):  148-150 deg C
    Subcooled liquid VP: 4.88E-006 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):  0.02363
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7667
   Biowin2 (Non-Linear Model)     :   0.6030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0296
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4244
 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):  0.000651 Pa (4.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6788 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+006
      Log Koc:  6.276 

 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 = 4.430 (BCF = 2.694e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.36E+004  hours   (1400 days)
    Half-Life from Model Lake : 3.667E+005  hours   (1.528E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.0756          16.4         1000       
   Water     2.16            900          1000       
   Soil      37.9            1.8e+003     1000       
   Sediment  59.8            8.1e+003     0          
     Persistence Time: 3.49e+003 hr

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