ChemSpider 2D Image | triethylphosphite | C6H15O3P

triethylphosphite

  • Molecular FormulaC6H15O3P
  • Average mass166.155 Da
  • Monoisotopic mass166.075882 Da
  • ChemSpider ID28956

More details:



Featured data source



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

Ethyl phosphite
Phosphite de triéthyle [French] [ACD/IUPAC Name]
Phosphorous acid, triethyl ester [ACD/Index Name]
Triethyl phosphite [ACD/IUPAC Name]
Triethylphosphit [German] [ACD/IUPAC Name]
triethylphosphite [Wiki]
(C2H5O)3P
122-52-1 [RN]
204-552-5 [EINECS]
4-01-00-01333 [Beilstein]
More...

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

90540_FLUKA [DBID]
AI3-15624 [DBID]
BRN 0956578 [DBID]
HSDB 895 [DBID]
NSC 5284 [DBID]
NSC5284 [DBID]
T61204_ALDRICH [DBID]
UN2323 [DBID]
ZINC00391966 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 54.1±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.73
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.73
Polar Surface Area: 41 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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  157.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.484e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -2.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.2841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6753
 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):  337 Pa (2.53 mm Hg)
  Log Koa (Koawin est  ): 3.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-009 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-007 
       Mackay model           :  7.11E-007 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9428 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.38  hours   (1.308 days)
    Half-Life from Model Lake :      450.4  hours   (18.77 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.857           4.43         1000       
   Water     46.6            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 303 hr




                    

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