ChemSpider 2D Image | 2-Ethoxy-4-methyl-1,3,2-dioxaphosphinane | C6H13O3P

2-Ethoxy-4-methyl-1,3,2-dioxaphosphinane

  • Molecular FormulaC6H13O3P
  • Average mass164.139 Da
  • Monoisotopic mass164.060226 Da
  • ChemSpider ID10449761

More details:

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

1,3,2-Dioxaphosphorinane, 2-ethoxy-4-methyl- [ACD/Index Name]
2-Ethoxy-4-methyl-1,3,2-dioxaphosphinan [German] [ACD/IUPAC Name]
2-Ethoxy-4-methyl-1,3,2-dioxaphosphinane [ACD/IUPAC Name]
2-Éthoxy-4-méthyl-1,3,2-dioxaphosphinane [French] [ACD/IUPAC Name]
1,3-butylene ethyl phosphite
2-Ethoxy-4-methyl-1,3,2-dioxaphosphorinane
874-65-7 [RN]
Phosphorous acid cyclic 1-methyltrimethylene ethyl ester

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

Density:
Boiling Point: 153.5±7.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 49.2±18.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.50
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.50
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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.385  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.185e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.805E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5024
 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):  46.9 Pa (0.352 mm Hg)
  Log Koa (Koawin est  ): 3.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-008 
       Octanol/air (Koa) model:  1.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-006 
       Mackay model           :  5.11E-006 
       Octanol/air (Koa) model:  1.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3625 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.88  hours   (2.87 days)
    Half-Life from Model Lake :      858.9  hours   (35.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.471           2.75         1000       
   Water     47.1            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 321 hr

Click to predict properties on the Chemicalize site


Advertisement