ChemSpider 2D Image | Isopropylbicyclophosphate | C7H13O4P

Isopropylbicyclophosphate

  • Molecular FormulaC7H13O4P
  • Average mass192.150 Da
  • Monoisotopic mass192.055145 Da
  • ChemSpider ID36478

More details:

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

1-Oxyde de 4-isopropyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-(1-methylethyl)-, 1-oxide [ACD/Index Name]
4-Isopropyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane 1-oxide
4-Isopropyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane-1-oxide
4-Isopropyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-1-oxid [German] [ACD/IUPAC Name]
4-Isopropyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide [ACD/IUPAC Name]
51052-72-3 [RN]
Isopropylbicyclophosphate
1,3-Propanediol, 2-(hydroxymethyl)-2-isopropyl-, cyclic phosphate (1:1)
2-(Hydroxymethyl)-2-isopropyl-1,3-propanediol, cyclic phosphate (1:1)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3541373 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1947 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 51052723; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 224.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 104.0±38.5 °C
Index of Refraction: 1.465
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 87.57
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.57
Polar Surface Area: 55 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 153.1±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0127  (Modified Grain method)
    Subcooled liquid VP: 0.0194 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):  1.441e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82943 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 :   1.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7861
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.3008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3438
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 5.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3732 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.62
      Log Koc:  1.884 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5412  hours   (225.5 days)
    Half-Life from Model Lake : 5.916E+004  hours   (2465 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           3.5          1000       
   Water     51.4            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 605 hr

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