ChemSpider 2D Image | Cyclosarin | C7H14FO2P

Cyclosarin

  • Molecular FormulaC7H14FO2P
  • Average mass180.157 Da
  • Monoisotopic mass180.071548 Da
  • ChemSpider ID58069

More details:






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

Cyclosarin [Wiki]
(Fluoro-methyl-phosphoryl)oxycyclohexane
329-99-7 [RN]
Ciclosarín [Spanish]
CMPF
Cyclohexyl methylphosphonofluoridate [ACD/IUPAC Name]
Cyclohexyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Cyclosarin [German]
Cyclosarin [French]
GF
More...

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

BRN 2327087 [DBID]
EA 1212 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1208 (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; End time: 5 min; Start time: 2 min; CAS no: 329997; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sliwakowski, M.; Jasinska, J.; Chalas, A., Effect of the allyl substituent on changes of retention index values and mass spectra of O-alkyl alkylphosphonofluoridates. Part 1. O-Cycloalkyl derivatives., Wojskowy Institut Chemii i Radiometrii. Biuletyn Informacyjny WIChiR, 1(30), 2000, 13-20., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 329997; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 237.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 97.3±18.2 °C
Index of Refraction: 1.414
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 110.09
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 110.09
Polar Surface Area: 36 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 28.7±5.0 dyne/cm
Molar Volume: 164.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  4.40E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2364
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4333e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -3.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1959
 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):  5.87 Pa (0.044 mm Hg)
  Log Koa (Koawin est  ): 5.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-007 
       Octanol/air (Koa) model:  2.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-005 
       Mackay model           :  4.09E-005 
       Octanol/air (Koa) model:  2.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3693 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.24
      Log Koc:  1.626 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      84.53  hours   (3.522 days)
    Half-Life from Model Lake :       1035  hours   (43.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.526           3.81         1000       
   Water     37.3            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 371 hr




                    

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