ChemSpider 2D Image | Cyclopentyl methyl methylphosphonate | C7H15O3P

Cyclopentyl methyl methylphosphonate

  • Molecular FormulaC7H15O3P
  • Average mass178.166 Da
  • Monoisotopic mass178.075882 Da
  • ChemSpider ID499095

More details:

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

Cyclopentyl methyl methylphosphonate [ACD/IUPAC Name]
Cyclopentyl-methyl-methylphosphonat [German] [ACD/IUPAC Name]
Méthylphosphonate de cyclopentyle et de méthyle [French] [ACD/IUPAC Name]
Phosphonic acid, methyl, cyclopentyl methyl ester
Phosphonic acid, P-methyl-, cyclopentyl methyl ester [ACD/Index Name]
88053-17-2 [RN]
Methyl cyclopentyl methylphosphonate
Methylphosphonic acid, methyl cyclopentyl ester

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      825 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 270 C; Start time: 2 min; CAS no: 88053172; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Szymanska, A.; Sokolowski, M.; Sliwakowski, M., Mass spectra and retention indices of selected O-alkyl hydrogen methylphosphonates, Biul. Inform. WIChiR 1/26/96, 1(26), 1996, 53-59., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 270 C; Start time: 2 min; CAS no: 88053172; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sokolowski, M., MAss spectra and retention parameters of some O-alkyl methylphosphonic acids, Analytical chemistry associated with the destruction of chemical weapons, 13, 1999, 99-104.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 112.9±38.5 °C
Index of Refraction: 1.430
Molar Refractivity: 42.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 86.88
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 86.88
Polar Surface Area: 45 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 165.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0488  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5381
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2745e+005 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 :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.1465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2363
 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):  6.23 Pa (0.0467 mm Hg)
  Log Koa (Koawin est  ): 5.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-007 
       Octanol/air (Koa) model:  5.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  4.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0489 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.5
      Log Koc:  1.658 

 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 = 0.219 (BCF = 1.655)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      458.4  hours   (19.1 days)
    Half-Life from Model Lake :       5112  hours   (213 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.747           5.7          1000       
   Water     42.2            360          1000       
   Soil      57              720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 362 hr

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