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ChemSpider 2D Image | (1R,4S)-3-(2-Oxido-3-propyl-1,3,2-oxazaphosphinan-2-yl)-2-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide | C12H21N2O3PS

(1R,4S)-3-(2-Oxido-3-propyl-1,3,2-oxazaphosphinan-2-yl)-2-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide

  • Molecular FormulaC12H21N2O3PS
  • Average mass304.345 Da
  • Monoisotopic mass304.101044 Da
  • ChemSpider ID8717929

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1R,4S)-3-(2-Oxido-3-propyl-1,3,2-oxazaphosphinan-2-yl)-2-thia-3-azabicyclo[2.2.2]oct-5-en-2-oxid [German] [ACD/IUPAC Name]
(1R,4S)-3-(2-Oxido-3-propyl-1,3,2-oxazaphosphinan-2-yl)-2-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide [ACD/IUPAC Name]
2-Oxyde de (1R,4S)-3-(2-oxydo-3-propyl-1,3,2-oxazaphosphinan-2-yl)-2-thia-3-azabicyclo[2.2.2]oct-5-ène [French] [ACD/IUPAC Name]
2-Thia-3-azabicyclo[2.2.2]oct-5-ene, 3-(tetrahydro-2-oxido-3-propyl-2H-1,3,2-oxazaphosphorin-2-yl)-, 2-oxide, (1R,4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 431.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±29.6 °C
Index of Refraction: 1.610
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 5
#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: 79 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 220.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-007  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  509.6
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5112.9 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 :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.2120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0419
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1403
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.1781 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6289
      Log Koc:  3.799 

 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 = 0.523 (BCF = 3.335)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.106E+010  hours   (3.378E+009 days)
    Half-Life from Model Lake : 8.843E+011  hours   (3.685E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.9e-007        0.709        1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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