ChemSpider 2D Image | butyphos | C12H27OP

butyphos

  • Molecular FormulaC12H27OP
  • Average mass218.316 Da
  • Monoisotopic mass218.179947 Da
  • ChemSpider ID12586

More details:






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

212-394-3 [EINECS]
814-29-9 [RN]
butyphos
MFCD00002082 [MDL number]
Oxyde de tributylphosphine [French] [ACD/IUPAC Name]
Phosphorane, tributyl-, oxide [ACD/Index Name]
SZ1575000
Tributyl phosphine oxide
Tributylphosphine oxide [ACD/IUPAC Name]
Tributylphosphinoxid [German] [ACD/IUPAC Name]
More...

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

172766_ALDRICH [DBID]
AI3-51001 [DBID]
BRN 1761977 [DBID]
NSC 41935 [DBID]
NSC 65484 [DBID]
NSC41935 [DBID]
NSC65484 [DBID]
ZINC01674853 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 347.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 160.3±19.3 °C
Index of Refraction: 1.428
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.78
ACD/KOC (pH 5.5): 719.23
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.78
ACD/KOC (pH 7.4): 719.23
Polar Surface Area: 27 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 250.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)
    MP  (exp database):  64 deg C
    Subcooled liquid VP: 0.00494 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):  17.51
       log Kow used: 3.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.57e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1164.5 mg/L
    Wat Sol (Exper. database match) =  55700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.511E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9689
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6117  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3400  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5086
   Biowin6 (MITI Non-Linear Model):   0.5366
 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):  0.659 Pa (0.00494 mm Hg)
  Log Koa (Koawin est  ): 5.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-006 
       Octanol/air (Koa) model:  1.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000164 
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  8.85E-006 

 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): 0.000264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.9
      Log Koc:  2.478 

 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 = 2.278 (BCF = 189.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000402 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.66  hours
    Half-Life from Model Lake :      163.8  hours   (6.826 days)

 Removal In Wastewater Treatment:
    Total removal:              34.70  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.74  percent
    Total to Air:               11.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            22.1         1000       
   Water     21.2            208          1000       
   Soil      73.6            416          1000       
   Sediment  1.32            1.87e+003    0          
     Persistence Time: 268 hr




                    

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