ChemSpider 2D Image | Diethyl [(1E)-3-hydroxy-1-buten-1-yl]phosphonate | C8H17O4P

Diethyl [(1E)-3-hydroxy-1-buten-1-yl]phosphonate

  • Molecular FormulaC8H17O4P
  • Average mass208.192 Da
  • Monoisotopic mass208.086441 Da
  • ChemSpider ID9439260

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E)-3-Hydroxy-1-butén-1-yl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(1E)-3-hydroxy-1-buten-1-yl]phosphonate [ACD/IUPAC Name]
Diethyl-[(1E)-3-hydroxy-1-buten-1-yl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(1E)-3-hydroxy-1-buten-1-yl]-, diethyl ester [ACD/Index Name]
497963-24-3 [RN]
PHOSPHONIC ACID, (3-HYDROXY-1-BUTENYL)-, DIETHYL ESTER, (E)-
PHOSPHONIC ACID, [(1E,3S)-3-HYDROXY-1-BUTENYL]-, DIETHYL ESTER

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 140.0±25.7 °C
Index of Refraction: 1.453
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 79.44
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 79.44
Polar Surface Area: 66 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 189.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  1.021e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8072
   Biowin2 (Non-Linear Model)     :   0.7632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.1671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4692
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 7.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1258 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.7258 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.170 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.7
      Log Koc:  2.136 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.407E+006  hours   (1.003E+005 days)
    Half-Life from Model Lake : 2.626E+007  hours   (1.094E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00805         2.39         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 574 hr

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