ChemSpider 2D Image | Butonate | C8H14Cl3O5P

Butonate

  • Molecular FormulaC8H14Cl3O5P
  • Average mass327.526 Da
  • Monoisotopic mass325.964447 Da
  • ChemSpider ID29076

More details:






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

126-22-7 [RN]
2,2,2-Trichlor-1-(dimethoxyphosphoryl)ethylbutanoat
2,2,2-Trichlor-1-(dimethoxyphosphoryl)ethylbutyrat [German] [ACD/IUPAC Name]
2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl butanoate
2,2,2-Trichloro-1-(dimethoxyphosphoryl)ethyl butyrate [ACD/IUPAC Name]
204-778-4 [EINECS]
Butanoic acid 2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl ester
Butanoic acid, 2,2,2-trichloro-1- (dimethoxyphosphinyl)ethyl ester
Butanoic acid, 2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl ester [ACD/Index Name]
butonate [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T 113 [DBID]
0327M7OHW6 [DBID]
3V5FU46M7F [DBID]
AI3-05739 [DBID]
AI3-20852 [DBID]
AIDS017551 [DBID]
AIDS-017551 [DBID]
AIDS124225 [DBID]
AIDS-124225 [DBID]
BRN 0605291 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1693.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 126227; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 379.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 277.2±35.5 °C
Index of Refraction: 1.470
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.35
ACD/KOC (pH 5.5): 723.47
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.35
ACD/KOC (pH 7.4): 723.47
Polar Surface Area: 72 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 235.5±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    BP  (exp database):  129 @ 0.5 mm Hg deg C
    Subcooled liquid VP: 0.000354 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):  292.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2477
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8839  (months      )
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2017
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2771
 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):  0.0472 Pa (0.000354 mm Hg)
  Log Koa (Koawin est  ): 9.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00229 
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4624 E-12 cm3/molecule-sec
      Half-Life =     1.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1057
      Log Koc:  3.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.617 (BCF = 4.142)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.486E+006  hours   (1.452E+005 days)
    Half-Life from Model Lake : 3.802E+007  hours   (1.584E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00253         34.4         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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