ChemSpider 2D Image | Tributylphosphine | C12H27P

Tributylphosphine

  • Molecular FormulaC12H27P
  • Average mass202.316 Da
  • Monoisotopic mass202.185043 Da
  • ChemSpider ID13231

More details:

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

0O52FJR7WN
1738261 [Beilstein]
213-651-2 [EINECS]
998-40-3 [RN]
MFCD00009462 [MDL number]
P(n-Bu)3
Phosphine, tributyl- [ACD/Index Name]
SZ3270000
TBP
Tributylfosfin [Czech]
More...

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

NSC 91700 [DBID]
90827_FLUKA [DBID]
AI3-28071 [DBID]
BRN 1738261 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_005716 [DBID]
NSC91700 [DBID]
T49484_ALDRICH [DBID]
T7567_SIGMA [DBID]
UN3254 [DBID]

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

Density:
Boiling Point: 244.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 112.2±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1198.00
ACD/KOC (pH 5.5): 5561.07
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1198.00
ACD/KOC (pH 7.4): 5561.07
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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0513  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  150 @ 50 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4828
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -0.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9765
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6471  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3630  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5562
   Biowin6 (MITI Non-Linear Model):   0.6476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1219
 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):  6.53 Pa (0.049 mm Hg)
  Log Koa (Koawin est  ): 5.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6339 E-12 cm3/molecule-sec
      Half-Life =     0.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9950
      Log Koc:  3.998 

 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 = 2.759 (BCF = 574)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.5  hours
    Half-Life from Model Lake :      135.6  hours   (5.651 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    79.55  percent
    Total to Air:               13.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            22.1         1000       
   Water     11.2            208          1000       
   Soil      49.3            416          1000       
   Sediment  36.9            1.87e+003    0          
     Persistence Time: 403 hr

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