ChemSpider 2D Image | Ethyl (diethoxyphosphino)acetate | C8H17O4P

Ethyl (diethoxyphosphino)acetate

  • Molecular FormulaC8H17O4P
  • Average mass208.192 Da
  • Monoisotopic mass208.086441 Da
  • ChemSpider ID10417876

More details:

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

(Diéthoxyphosphino)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(diethoxyphosphino)-, ethyl ester [ACD/Index Name]
Ethyl (diethoxyphosphino)acetate [ACD/IUPAC Name]
Ethyl-(diethoxyphosphino)acetat [German] [ACD/IUPAC Name]
688-49-3 [RN]
ACETIC ACID, (DIETHOXYPHOSPHINO)-, ETHYL ESTER
Ethyl (diethoxyphosphanyl)acetate

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

Density:
Boiling Point: 234.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 95.8±25.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.87
ACD/KOC (pH 5.5): 204.52
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.87
ACD/KOC (pH 7.4): 204.52
Polar Surface Area: 58 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0374  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5725
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -4.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8793  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.6765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8732
 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):  4.81 Pa (0.0361 mm Hg)
  Log Koa (Koawin est  ): 5.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-007 
       Octanol/air (Koa) model:  1.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-005 
       Mackay model           :  4.99E-005 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5798 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429
      Log Koc:  2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2827  hours   (117.8 days)
    Half-Life from Model Lake : 3.096E+004  hours   (1290 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.746           6.33         1000       
   Water     43.1            360          1000       
   Soil      56              720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 371 hr

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