ChemSpider 2D Image | 2-Methyl-2-propanyl 2-methoxy-1,3,2-oxazaphospholidine-3-carboxylate 2-oxide | C8H16NO5P

2-Methyl-2-propanyl 2-methoxy-1,3,2-oxazaphospholidine-3-carboxylate 2-oxide

  • Molecular FormulaC8H16NO5P
  • Average mass237.190 Da
  • Monoisotopic mass237.076614 Da
  • ChemSpider ID9196089

More details:

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

1,3,2-Oxazaphospholidine-3-carboxylic acid, 2-methoxy-, 1,1-dimethylethyl ester, 2-oxide [ACD/Index Name]
2-Methyl-2-propanyl 2-methoxy-1,3,2-oxazaphospholidine-3-carboxylate 2-oxide [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-methoxy-1,3,2-oxazaphospholidin-3-carboxylat-2-oxid [German] [ACD/IUPAC Name]
2-Oxyde de 2-méthoxy-1,3,2-oxazaphospholidine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 265.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.3±22.6 °C
Index of Refraction: 1.466
Molar Refractivity: 53.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 75 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 191.3±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000684  (Modified Grain method)
    Subcooled liquid VP: 0.00177 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):  3188
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30807 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 :   4.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.696E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4507
   Biowin2 (Non-Linear Model)     :   0.1108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1152
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0565
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 9.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  0.00184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5767 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.8
      Log Koc:  2.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.911E-010  L/mol-sec
  Kb Half-Life at pH 8: 5.616E+007  years  
  Kb Half-Life at pH 7: 5.616E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.148 (BCF = 1.407)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+007  hours   (9.141E+005 days)
    Half-Life from Model Lake : 2.393E+008  hours   (9.972E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000522        9.66         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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